4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one

C28H44O7 — CID 72967913

IUPAC4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one
SMILESCCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O)CCC2(CO2)C(O)C=CC1C
InChIInChI=1S/C28H44O7/c1-6-22(30)20(5)27-23(34-27)14-17(2)8-7-9-18(3)26-19(4)10-11-24(31)28(16-33-28)13-12-21(29)15-25(32)35-26/h7-11,17,19-24,26-27,29-31H,6,12-16H2,1-5H3
InChIKeyKHXVLFIIGDFCSQ-UHFFFAOYSA-N
MW492.65 g/mol
LogP3.47
Rot. Bonds8

About 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one

4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one (PubChem CID 72967913) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one.

Molecular Properties

Compound Name4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one
PubChem CID72967913
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one
SMILESCCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O)CCC2(CO2)C(O)C=CC1C
InChIInChI=1S/C28H44O7/c1-6-22(30)20(5)27-23(34-27)14-17(2)8-7-9-18(3)26-19(4)10-11-24(31)28(16-33-28)13-12-21(29)15-25(32)35-26/h7-11,17,19-24,26-27,29-31H,6,12-16H2,1-5H3
InChIKeyKHXVLFIIGDFCSQ-UHFFFAOYSA-N
XLogP3.47
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.47
H-Bond Donors ≤ 53
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 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one?
The IUPAC name of 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one (CID 72967913) is 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one.
What is the SMILES notation for 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one?
The canonical SMILES for 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one is CCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1OC(=O)CC(O)CCC2(CO2)C(O)C=CC1C.
What is the InChIKey of 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one?
The InChIKey is KHXVLFIIGDFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O7/c1-6-22(30)20(5)27-23(34-27)14-17(2)8-7-9-18(3)26-19(4)10-11-24(31)28(16-33-28)13-12-21(29)15-25(32)35-26/h7-11,17,19-24,26-27,29-31H,6,12-16H2,1-5H3.
What are the key properties of 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one?
4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one has a molecular weight of 492.65 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dihydroxy-8-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-1,9-dioxaspiro[2.11]tetradec-5-en-10-one is sourced from PubChem (CID 72967913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).