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

C35H54O6S — CID 161020325

IUPAC3-[(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
SMILESC=C1C[C@H](CCCO)O[C@H]1CCC1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C35H54O6S/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3/t23-,24-,27-,28+,29?,31-,32+,33-,34-,35?/m1/s1
InChIKeyMKMOVFAABOKORR-LXMNQAFFSA-N
MW602.88 g/mol
LogP6.92
Rot. Bonds14

About 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

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 (PubChem CID 161020325) has the molecular formula C35H54O6S and a molecular weight of 602.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID161020325
Molecular FormulaC35H54O6S
Molecular Weight602.88 g/mol
Exact Mass602.36
IUPAC Name3-[(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
SMILESC=C1C[C@H](CCCO)O[C@H]1CCC1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1
InChIInChI=1S/C35H54O6S/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3/t23-,24-,27-,28+,29?,31-,32+,33-,34-,35?/m1/s1
InChIKeyMKMOVFAABOKORR-LXMNQAFFSA-N
XLogP6.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.88
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@H](CCCO)O[C@H]1CCC1C[C@@H](C)C(=C)[C@@H](CC2O[C@H](C[C@H](C)CC)[C@H](C)[C@H]2CS(=O)(=O)c2ccccc2)O1.
What is the InChIKey of 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?
The InChIKey is MKMOVFAABOKORR-LXMNQAFFSA-N. The full InChI is InChI=1S/C35H54O6S/c1-7-23(2)18-33-27(6)31(22-42(37,38)30-13-9-8-10-14-30)35(41-33)21-34-26(5)24(3)19-29(40-34)15-16-32-25(4)20-28(39-32)12-11-17-36/h8-10,13-14,23-24,27-29,31-36H,4-5,7,11-12,15-22H2,1-3,6H3/t23-,24-,27-,28+,29?,31-,32+,33-,34-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.88 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161020325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).