(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

C27H44O6 — CID 11167185

IUPAC(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCCC(O)/C=C/C1C
InChIInChI=1S/C27H44O6/c1-6-23(30)20(5)27-24(32-27)15-17(2)9-7-10-18(3)26-19(4)13-14-21(28)11-8-12-22(29)16-25(31)33-26/h7,9-10,13-14,17,19-24,26-30H,6,8,11-12,15-16H2,1-5H3/b9-7+,14-13+,18-10+
InChIKeyACULRNJHOWOWRS-SYJVYHDXSA-N
MW464.64 g/mol
LogP4.09
Rot. Bonds8

About (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one

(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (PubChem CID 11167185) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
PubChem CID11167185
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCCC(O)/C=C/C1C
InChIInChI=1S/C27H44O6/c1-6-23(30)20(5)27-24(32-27)15-17(2)9-7-10-18(3)26-19(4)13-14-21(28)11-8-12-22(29)16-25(31)33-26/h7,9-10,13-14,17,19-24,26-30H,6,8,11-12,15-16H2,1-5H3/b9-7+,14-13+,18-10+
InChIKeyACULRNJHOWOWRS-SYJVYHDXSA-N
XLogP4.09
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one (CID 11167185) is (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCCC(O)/C=C/C1C.
What is the InChIKey of (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
The InChIKey is ACULRNJHOWOWRS-SYJVYHDXSA-N. The full InChI is InChI=1S/C27H44O6/c1-6-23(30)20(5)27-24(32-27)15-17(2)9-7-10-18(3)26-19(4)13-14-21(28)11-8-12-22(29)16-25(31)33-26/h7,9-10,13-14,17,19-24,26-30H,6,8,11-12,15-16H2,1-5H3/b9-7+,14-13+,18-10+.
What are the key properties of (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one?
(9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one has a molecular weight of 464.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4,8-dihydroxy-12-[(2E,4E)-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-11-methyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 11167185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).