(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C27H44O7 — CID 23149358

IUPAC(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C/C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C\C1C
InChIInChI=1S/C27H44O7/c1-6-21(29)19(4)26-23(34-26)15-17(2)9-7-8-10-22-18(3)11-12-24(30)27(5,32)14-13-20(28)16-25(31)33-22/h7-12,17-24,26,28-30,32H,6,13-16H2,1-5H3/b9-7+,10-8+,12-11-
InChIKeyAVOPDDPVUKKKBQ-GTISLEBZSA-N
MW480.64 g/mol
LogP3.06
Rot. Bonds8

About (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 23149358) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID23149358
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C/C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C\C1C
InChIInChI=1S/C27H44O7/c1-6-21(29)19(4)26-23(34-26)15-17(2)9-7-8-10-22-18(3)11-12-24(30)27(5,32)14-13-20(28)16-25(31)33-22/h7-12,17-24,26,28-30,32H,6,13-16H2,1-5H3/b9-7+,10-8+,12-11-
InChIKeyAVOPDDPVUKKKBQ-GTISLEBZSA-N
XLogP3.06
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 23149358) is (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC(O)C(C)C1OC1CC(C)/C=C/C=C/C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C\C1C.
What is the InChIKey of (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is AVOPDDPVUKKKBQ-GTISLEBZSA-N. The full InChI is InChI=1S/C27H44O7/c1-6-21(29)19(4)26-23(34-26)15-17(2)9-7-8-10-22-18(3)11-12-24(30)27(5,32)14-13-20(28)16-25(31)33-22/h7-12,17-24,26,28-30,32H,6,13-16H2,1-5H3/b9-7+,10-8+,12-11-.
What are the key properties of (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 480.64 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4,7,8-trihydroxy-12-[(1E,3E)-6-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-5-methylhexa-1,3-dienyl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 23149358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).