2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid

C18H28O6S — CID 100916376

IUPAC2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)[C@H](SCC(=O)O)CC(=O)O1
InChIInChI=1S/C18H28O6S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18(23)15(9-17(22)24-11)25-10-16(20)21/h4,6,11-15,18-19,23H,2-3,5,7-10H2,1H3,(H,20,21)/b6-4+/t11-,12+,13-,14+,15+,18+/m0/s1
InChIKeyRVCAYFHARUYNTM-FYCWSXJGSA-N
MW372.48 g/mol
LogP1.98
Rot. Bonds3

About 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid

2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid (PubChem CID 100916376) has the molecular formula C18H28O6S and a molecular weight of 372.48 g/mol. Its IUPAC name is 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
PubChem CID100916376
Molecular FormulaC18H28O6S
Molecular Weight372.48 g/mol
Exact Mass372.16
IUPAC Name2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)[C@H](SCC(=O)O)CC(=O)O1
InChIInChI=1S/C18H28O6S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18(23)15(9-17(22)24-11)25-10-16(20)21/h4,6,11-15,18-19,23H,2-3,5,7-10H2,1H3,(H,20,21)/b6-4+/t11-,12+,13-,14+,15+,18+/m0/s1
InChIKeyRVCAYFHARUYNTM-FYCWSXJGSA-N
XLogP1.98
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

(1R,2S,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(4-hydroxybutylsulfanyl)-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 10937921
(1S,2R,4S,6S,7E,12S,16S)-4-hydroxy-12-methyl-13,20-dioxa-17-thiatricyclo[14.4.0.02,6]icos-7-ene-14,19-dione
CID 10522100
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 7059495
(1S,2R,3E,7R,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11893225
(1R,2R,3E,7S,11E)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 70832428
(1R,13S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 129010449
(1S,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 11869391
(1R,2R,3Z,7S,11Z,13R,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 18390293
(1S,2S,3Z,7R,11Z,13R,15R)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 24868510
(2R,3E,7S,11E,15S)-2,15-dihydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 6364669
(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-3-(2-methoxyphenyl)sulfinyl-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
CID 100916391
5-[[(1R,2R,3E,7S,11E,13S,15S)-15-hydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-2-yl]oxy]-5-oxopentanoic acid
CID 11603581

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid (CID 100916376) is 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@@H](O)[C@H](SCC(=O)O)CC(=O)O1.
What is the InChIKey of 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid?
The InChIKey is RVCAYFHARUYNTM-FYCWSXJGSA-N. The full InChI is InChI=1S/C18H28O6S/c1-11-5-3-2-4-6-12-7-13(19)8-14(12)18(23)15(9-17(22)24-11)25-10-16(20)21/h4,6,11-15,18-19,23H,2-3,5,7-10H2,1H3,(H,20,21)/b6-4+/t11-,12+,13-,14+,15+,18+/m0/s1.
What are the key properties of 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid?
2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid has a molecular weight of 372.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3R,7S,11E,13S,15S)-2,15-dihydroxy-7-methyl-5-oxo-6-oxabicyclo[11.3.0]hexadec-11-en-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 100916376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).