(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol

C21H28O4S — CID 138659556

IUPAC(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
SMILESC=C=C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C21H28O4S/c1-4-16(2)14-18(22)10-11-21-17(3)15-19(25-21)12-13-26(23,24)20-8-6-5-7-9-20/h5-9,18-19,21-22H,1,3,10-15H2,2H3/t18-,19+,21+/m1/s1
InChIKeyPSSHGMPCJDKXEA-DYXWJJEUSA-N
MW376.52 g/mol
LogP3.83
Rot. Bonds9

About (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol

(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol (PubChem CID 138659556) has the molecular formula C21H28O4S and a molecular weight of 376.52 g/mol. Its IUPAC name is (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
PubChem CID138659556
Molecular FormulaC21H28O4S
Molecular Weight376.52 g/mol
Exact Mass376.17
IUPAC Name(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
SMILESC=C=C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C
InChIInChI=1S/C21H28O4S/c1-4-16(2)14-18(22)10-11-21-17(3)15-19(25-21)12-13-26(23,24)20-8-6-5-7-9-20/h5-9,18-19,21-22H,1,3,10-15H2,2H3/t18-,19+,21+/m1/s1
InChIKeyPSSHGMPCJDKXEA-DYXWJJEUSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol?
The IUPAC name of (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol (CID 138659556) is (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol.
What is the SMILES notation for (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol?
The canonical SMILES for (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol is C=C=C(C)C[C@H](O)CC[C@@H]1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C.
What is the InChIKey of (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol?
The InChIKey is PSSHGMPCJDKXEA-DYXWJJEUSA-N. The full InChI is InChI=1S/C21H28O4S/c1-4-16(2)14-18(22)10-11-21-17(3)15-19(25-21)12-13-26(23,24)20-8-6-5-7-9-20/h5-9,18-19,21-22H,1,3,10-15H2,2H3/t18-,19+,21+/m1/s1.
What are the key properties of (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol?
(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol has a molecular weight of 376.52 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol is sourced from PubChem (CID 138659556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).