(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

C20H34O5S — CID 10937921

IUPAC(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
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SCCCCO)CC(=O)O1
InChIInChI=1S/C20H34O5S/c1-14-7-3-2-4-8-15-11-16(22)12-17(15)20(24)18(13-19(23)25-14)26-10-6-5-9-21/h4,8,14-18,20-22,24H,2-3,5-7,9-13H2,1H3/b8-4+/t14-,15+,16-,17+,18+,20-/m0/s1
InChIKeyNZGUMCZAKJOCSW-QYUFDEMSSA-N
MW386.55 g/mol
LogP2.67
Rot. Bonds5

About (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

(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 (PubChem CID 10937921) has the molecular formula C20H34O5S and a molecular weight of 386.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10937921
Molecular FormulaC20H34O5S
Molecular Weight386.55 g/mol
Exact Mass386.21
IUPAC Name(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
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SCCCCO)CC(=O)O1
InChIInChI=1S/C20H34O5S/c1-14-7-3-2-4-8-15-11-16(22)12-17(15)20(24)18(13-19(23)25-14)26-10-6-5-9-21/h4,8,14-18,20-22,24H,2-3,5-7,9-13H2,1H3/b8-4+/t14-,15+,16-,17+,18+,20-/m0/s1
InChIKeyNZGUMCZAKJOCSW-QYUFDEMSSA-N
XLogP2.67
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](SCCCCO)CC(=O)O1.
What is the InChIKey of (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?
The InChIKey is NZGUMCZAKJOCSW-QYUFDEMSSA-N. The full InChI is InChI=1S/C20H34O5S/c1-14-7-3-2-4-8-15-11-16(22)12-17(15)20(24)18(13-19(23)25-14)26-10-6-5-9-21/h4,8,14-18,20-22,24H,2-3,5-7,9-13H2,1H3/b8-4+/t14-,15+,16-,17+,18+,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.55 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10937921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).