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

C28H46O8 — CID 10391618

IUPAC(9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C28H46O8/c1-7-22(30)28(6,34)26-21(35-26)15-17(2)9-8-10-18(3)25-19(4)11-12-23(31)27(5,33)14-13-20(29)16-24(32)36-25/h8-12,17,19-23,25-26,29-31,33-34H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+
InChIKeyGOQNOCIWFDQNEZ-AEXVIOBPSA-N
MW510.67 g/mol
LogP2.57
Rot. Bonds8

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

(9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 10391618) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID10391618
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name(9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C/C1C
InChIInChI=1S/C28H46O8/c1-7-22(30)28(6,34)26-21(35-26)15-17(2)9-8-10-18(3)25-19(4)11-12-23(31)27(5,33)14-13-20(29)16-24(32)36-25/h8-12,17,19-23,25-26,29-31,33-34H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+
InChIKeyGOQNOCIWFDQNEZ-AEXVIOBPSA-N
XLogP2.57
TPSA139.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 10391618) is (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC(O)C(C)(O)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(O)/C=C/C1C.
What is the InChIKey of (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is GOQNOCIWFDQNEZ-AEXVIOBPSA-N. The full InChI is InChI=1S/C28H46O8/c1-7-22(30)28(6,34)26-21(35-26)15-17(2)9-8-10-18(3)25-19(4)11-12-23(31)27(5,33)14-13-20(29)16-24(32)36-25/h8-12,17,19-23,25-26,29-31,33-34H,7,13-16H2,1-6H3/b9-8+,12-11+,18-10+.
What are the key properties of (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 510.67 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-12-[(2E,4E)-7-[3-(2,3-dihydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-4,7,8-trihydroxy-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 10391618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).