(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one

C20H26O4S — CID 10713694

IUPAC(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC[C@@H]1CCC/C=C/[C@H](O)/C=C/[C@H](O)[C@@H](Sc2ccccc2)CC(=O)O1
InChIInChI=1S/C20H26O4S/c1-15-8-4-2-5-9-16(21)12-13-18(22)19(14-20(23)24-15)25-17-10-6-3-7-11-17/h3,5-7,9-13,15-16,18-19,21-22H,2,4,8,14H2,1H3/b9-5+,13-12+/t15-,16+,18+,19+/m1/s1
InChIKeyYCWWLHTWIOOFOO-WXHATXFUSA-N
MW362.49 g/mol
LogP3.49
Rot. Bonds2

About (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one

(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one (PubChem CID 10713694) has the molecular formula C20H26O4S and a molecular weight of 362.49 g/mol. Its IUPAC name is (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one.

Molecular Properties

Compound Name(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one
PubChem CID10713694
Molecular FormulaC20H26O4S
Molecular Weight362.49 g/mol
Exact Mass362.16
IUPAC Name(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one
SMILESC[C@@H]1CCC/C=C/[C@H](O)/C=C/[C@H](O)[C@@H](Sc2ccccc2)CC(=O)O1
InChIInChI=1S/C20H26O4S/c1-15-8-4-2-5-9-16(21)12-13-18(22)19(14-20(23)24-15)25-17-10-6-3-7-11-17/h3,5-7,9-13,15-16,18-19,21-22H,2,4,8,14H2,1H3/b9-5+,13-12+/t15-,16+,18+,19+/m1/s1
InChIKeyYCWWLHTWIOOFOO-WXHATXFUSA-N
XLogP3.49
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.49
H-Bond Donors ≤ 52
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 (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one?
The IUPAC name of (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one (CID 10713694) is (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one.
What is the SMILES notation for (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one?
The canonical SMILES for (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one is C[C@@H]1CCC/C=C/[C@H](O)/C=C/[C@H](O)[C@@H](Sc2ccccc2)CC(=O)O1.
What is the InChIKey of (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one?
The InChIKey is YCWWLHTWIOOFOO-WXHATXFUSA-N. The full InChI is InChI=1S/C20H26O4S/c1-15-8-4-2-5-9-16(21)12-13-18(22)19(14-20(23)24-15)25-17-10-6-3-7-11-17/h3,5-7,9-13,15-16,18-19,21-22H,2,4,8,14H2,1H3/b9-5+,13-12+/t15-,16+,18+,19+/m1/s1.
What are the key properties of (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one?
(4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one has a molecular weight of 362.49 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6E,8S,9E,14R)-5,8-dihydroxy-14-methyl-4-phenylsulfanyl-1-oxacyclotetradeca-6,9-dien-2-one is sourced from PubChem (CID 10713694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).