(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C28H46O5 — CID 156582328

IUPAC(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](O)C=C[C@@H]1C
InChIInChI=1S/C28H46O5/c1-7-25(30)20(3)12-8-10-19(2)11-9-13-22(5)28-23(6)15-17-26(31)21(4)14-16-24(29)18-27(32)33-28/h8-9,11-13,15,17,19-21,23-26,28-31H,7,10,14,16,18H2,1-6H3/b11-9?,12-8-,17-15?,22-13?/t19-,20-,21-,23-,24+,25-,26-,28+/m0/s1
InChIKeyBGWOHCNZOGFLGX-RNDOXKLLSA-N
MW462.67 g/mol
LogP5.12
Rot. Bonds8

About (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 156582328) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID156582328
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](O)C=C[C@@H]1C
InChIInChI=1S/C28H46O5/c1-7-25(30)20(3)12-8-10-19(2)11-9-13-22(5)28-23(6)15-17-26(31)21(4)14-16-24(29)18-27(32)33-28/h8-9,11-13,15,17,19-21,23-26,28-31H,7,10,14,16,18H2,1-6H3/b11-9?,12-8-,17-15?,22-13?/t19-,20-,21-,23-,24+,25-,26-,28+/m0/s1
InChIKeyBGWOHCNZOGFLGX-RNDOXKLLSA-N
XLogP5.12
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 156582328) is (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CC[C@H](O)[C@@H](C)/C=C\C[C@H](C)C=CC=C(C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)[C@@H](O)C=C[C@@H]1C.
What is the InChIKey of (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is BGWOHCNZOGFLGX-RNDOXKLLSA-N. The full InChI is InChI=1S/C28H46O5/c1-7-25(30)20(3)12-8-10-19(2)11-9-13-22(5)28-23(6)15-17-26(31)21(4)14-16-24(29)18-27(32)33-28/h8-9,11-13,15,17,19-21,23-26,28-31H,7,10,14,16,18H2,1-6H3/b11-9?,12-8-,17-15?,22-13?/t19-,20-,21-,23-,24+,25-,26-,28+/m0/s1.
What are the key properties of (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 462.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,8R,11S,12S)-4,8-dihydroxy-12-[(6S,8Z,10S,11S)-11-hydroxy-6,10-dimethyltrideca-2,4,8-trien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 156582328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).