(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol

C37H60O5S — CID 58077653

IUPAC(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol
SMILESC=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=C)C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H60O5S/c1-9-11-15-31-22-28(6)35(41-31)19-18-26(4)20-27(5)29(7)34(38)23-37-33(30(8)36(42-37)21-25(3)10-2)24-43(39,40)32-16-13-12-14-17-32/h12-14,16-17,25-27,30-31,33-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26?,27-,30-,31+,33-,34?,35?,36-,37?/m1/s1
InChIKeyCDHMKZWDVHUCBI-BEOAIMNZSA-N
MW616.95 g/mol
LogP8.57
Rot. Bonds18

About (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol

(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol (PubChem CID 58077653) has the molecular formula C37H60O5S and a molecular weight of 616.95 g/mol. Its IUPAC name is (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol.

Molecular Properties

Compound Name(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol
PubChem CID58077653
Molecular FormulaC37H60O5S
Molecular Weight616.95 g/mol
Exact Mass616.42
IUPAC Name(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol
SMILESC=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=C)C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C37H60O5S/c1-9-11-15-31-22-28(6)35(41-31)19-18-26(4)20-27(5)29(7)34(38)23-37-33(30(8)36(42-37)21-25(3)10-2)24-43(39,40)32-16-13-12-14-17-32/h12-14,16-17,25-27,30-31,33-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26?,27-,30-,31+,33-,34?,35?,36-,37?/m1/s1
InChIKeyCDHMKZWDVHUCBI-BEOAIMNZSA-N
XLogP8.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.95
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol?
The IUPAC name of (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol (CID 58077653) is (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol.
What is the SMILES notation for (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol?
The canonical SMILES for (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol is C=C1C[C@H](CCCC)OC1CCC(C)C[C@@H](C)C(=C)C(O)CC1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol?
The InChIKey is CDHMKZWDVHUCBI-BEOAIMNZSA-N. The full InChI is InChI=1S/C37H60O5S/c1-9-11-15-31-22-28(6)35(41-31)19-18-26(4)20-27(5)29(7)34(38)23-37-33(30(8)36(42-37)21-25(3)10-2)24-43(39,40)32-16-13-12-14-17-32/h12-14,16-17,25-27,30-31,33-38H,6-7,9-11,15,18-24H2,1-5,8H3/t25-,26?,27-,30-,31+,33-,34?,35?,36-,37?/m1/s1.
What are the key properties of (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol?
(4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol has a molecular weight of 616.95 g/mol, XLogP of 8.57, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-8-[(5S)-5-butyl-3-methylideneoxolan-2-yl]-4,6-dimethyl-3-methylideneoctan-2-ol is sourced from PubChem (CID 58077653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).