3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

C40H62O5S — CID 160621279

IUPAC3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CSc2ccccc2)O1
InChIInChI=1S/C40H62O5S/c1-10-26(2)21-36-30(6)34(25-46-33-16-12-11-13-17-33)38(45-36)24-37-29(5)27(3)22-32(44-37)18-19-35-28(4)23-31(43-35)15-14-20-42-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35+,36-,37-,38+/m1/s1
InChIKeyIOVCVNYFIOKNJE-CCFXEOTISA-N
MW655.00 g/mol
LogP9.84
Rot. Bonds15

About 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 160621279) has the molecular formula C40H62O5S and a molecular weight of 655.00 g/mol. Its IUPAC name is 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID160621279
Molecular FormulaC40H62O5S
Molecular Weight655.00 g/mol
Exact Mass654.43
IUPAC Name3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CSc2ccccc2)O1
InChIInChI=1S/C40H62O5S/c1-10-26(2)21-36-30(6)34(25-46-33-16-12-11-13-17-33)38(45-36)24-37-29(5)27(3)22-32(44-37)18-19-35-28(4)23-31(43-35)15-14-20-42-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35+,36-,37-,38+/m1/s1
InChIKeyIOVCVNYFIOKNJE-CCFXEOTISA-N
XLogP9.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.00
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[(2S,5S)-5-[2-[(4R,6R)-6-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 161020325
(4R,6S)-2-[[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxane
CID 118180393
3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 159153718
3-[(5S)-5-[2-[(4R)-6-[[(2S,3S,4R,5R)-3-benzyl-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 140830865
lithium;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,4R,5R)-3-benzyl-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyloxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propoxy-triethylsilane;butane;methyl (2S)-2-[(2S,4R,5R)-5-[(2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpropyl]-4-methyl-2-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5S)-3-methylidene-5-(3-triethylsilyloxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-3-yl]-2-phenylacetate;methyl carbonochloridate;bis(sulfur dioxide)
CID 161021512
3-[6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dihydroxypropyl)-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 118056812
2-[(2R,3S,4R,4aR,8aS)-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-3,4-dimethyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde;3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
CID 161245865
2-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(3R,5S)-5-[[(4R,6S)-6-[2-[(5S)-5-butyl-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methyl-4-(2-phenylethyl)oxolan-2-yl]propyl]isoindole-1,3-dione
CID 159951464
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
CID 134472227
[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056817
(2S)-1-amino-3-[(3R,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-[[(4R)-4-methyl-3-methylidene-6-[2-[(2S,5S)-3-methylidene-5-(3-prop-2-enoxypropyl)oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]propan-2-ol
CID 138643302
(2R)-1-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-5-[[(4R,6S)-4-methyl-3-methylidene-6-[2-[(5R)-3-methylidene-5-[(E)-3-prop-2-enoxyprop-1-enyl]oxolan-2-yl]ethyl]oxan-2-yl]methyl]oxolan-2-yl]butan-2-ol
CID 122545177

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 160621279) is 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)O[C@H]1CC[C@H]1C[C@@H](C)C(=C)[C@@H](C[C@@H]2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CSc2ccccc2)O1.
What is the InChIKey of 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is IOVCVNYFIOKNJE-CCFXEOTISA-N. The full InChI is InChI=1S/C40H62O5S/c1-10-26(2)21-36-30(6)34(25-46-33-16-12-11-13-17-33)38(45-36)24-37-29(5)27(3)22-32(44-37)18-19-35-28(4)23-31(43-35)15-14-20-42-39(41)40(7,8)9/h11-13,16-17,26-27,30-32,34-38H,4-5,10,14-15,18-25H2,1-3,6-9H3/t26-,27-,30-,31+,32+,34-,35+,36-,37-,38+/m1/s1.
What are the key properties of 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 655.00 g/mol, XLogP of 9.84, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-4-methylidene-5-[2-[(2S,4R,6R)-4-methyl-5-methylidene-6-[[(2S,3R,4R,5R)-4-methyl-5-[(2R)-2-methylbutyl]-3-(phenylsulfanylmethyl)oxolan-2-yl]methyl]oxan-2-yl]ethyl]oxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160621279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).