(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

C36H56O5S — CID 118180393

IUPAC(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
SMILESC=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C36H56O5S/c1-8-10-14-29-21-26(5)33(39-29)18-17-30-20-25(4)27(6)35(40-30)22-36-32(28(7)34(41-36)19-24(3)9-2)23-42(37,38)31-15-12-11-13-16-31/h11-13,15-16,24-25,28-30,32-36H,5-6,8-10,14,17-23H2,1-4,7H3/t24-,25-,28-,29+,30+,32-,33?,34-,35?,36?/m1/s1
InChIKeyFPUOEFQCQABHKH-RIWQBJMPSA-N
MW600.91 g/mol
LogP8.34
Rot. Bonds14

About (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

(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 (PubChem CID 118180393) has the molecular formula C36H56O5S and a molecular weight of 600.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118180393
Molecular FormulaC36H56O5S
Molecular Weight600.91 g/mol
Exact Mass600.38
IUPAC Name(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
SMILESC=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C36H56O5S/c1-8-10-14-29-21-26(5)33(39-29)18-17-30-20-25(4)27(6)35(40-30)22-36-32(28(7)34(41-36)19-24(3)9-2)23-42(37,38)31-15-12-11-13-16-31/h11-13,15-16,24-25,28-30,32-36H,5-6,8-10,14,17-23H2,1-4,7H3/t24-,25-,28-,29+,30+,32-,33?,34-,35?,36?/m1/s1
InChIKeyFPUOEFQCQABHKH-RIWQBJMPSA-N
XLogP8.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.91
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

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
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
(3R,5R,7R)-8-[(2S,3R,4R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-1-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-5,7-dimethyl-6-methylideneoctan-3-ol
CID 58370605
(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
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
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
(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
(2S)-1-amino-3-[(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]propan-2-ol
CID 122545176
(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-methyl-2-[(2R)-2-methylbutyl]-5-propyloxolane
CID 122545236
(2R,4R,6S)-1-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-6-chloro-8-[(2S,5S)-5-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-4-methyl-3-methylideneoctan-2-ol
CID 161462593
(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-2-[(4R)-2,4-dimethyl-3-methylidene-8-[(5S)-5-methyl-3-methylideneoxolan-2-yl]octyl]-4-methyl-5-(2-methylbutyl)oxolane;uranium
CID 158730822
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H](CCCC)OC1CC[C@H]1C[C@@H](C)C(=C)C(CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of (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?
The InChIKey is FPUOEFQCQABHKH-RIWQBJMPSA-N. The full InChI is InChI=1S/C36H56O5S/c1-8-10-14-29-21-26(5)33(39-29)18-17-30-20-25(4)27(6)35(40-30)22-36-32(28(7)34(41-36)19-24(3)9-2)23-42(37,38)31-15-12-11-13-16-31/h11-13,15-16,24-25,28-30,32-36H,5-6,8-10,14,17-23H2,1-4,7H3/t24-,25-,28-,29+,30+,32-,33?,34-,35?,36?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 600.91 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118180393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).