[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

C29H46O8 — CID 91045476

IUPAC[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1CC=CC(O)(OC(C)=O)C(C)CCC(O)CC(=O)O1
InChIInChI=1S/C29H46O8/c1-7-24(32)21(5)28-26(36-28)16-18(2)10-8-11-19(3)25-12-9-15-29(34,37-22(6)30)20(4)13-14-23(31)17-27(33)35-25/h8-11,15,18,20-21,23-26,28,31-32,34H,7,12-14,16-17H2,1-6H3
InChIKeyKMVFXSHENLPZGK-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.98
Rot. Bonds9

About [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate

[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 91045476) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID91045476
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1CC=CC(O)(OC(C)=O)C(C)CCC(O)CC(=O)O1
InChIInChI=1S/C29H46O8/c1-7-24(32)21(5)28-26(36-28)16-18(2)10-8-11-19(3)25-12-9-15-29(34,37-22(6)30)20(4)13-14-23(31)17-27(33)35-25/h8-11,15,18,20-21,23-26,28,31-32,34H,7,12-14,16-17H2,1-6H3
InChIKeyKMVFXSHENLPZGK-UHFFFAOYSA-N
XLogP3.98
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate (CID 91045476) is [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is CCC(O)C(C)C1OC1CC(C)C=CC=C(C)C1CC=CC(O)(OC(C)=O)C(C)CCC(O)CC(=O)O1.
What is the InChIKey of [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is KMVFXSHENLPZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8/c1-7-24(32)21(5)28-26(36-28)16-18(2)10-8-11-19(3)25-12-9-15-29(34,37-22(6)30)20(4)13-14-23(31)17-27(33)35-25/h8-11,15,18,20-21,23-26,28,31-32,34H,7,12-14,16-17H2,1-6H3.
What are the key properties of [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate?
[6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 522.68 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6,10-dihydroxy-2-[7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-7-methyl-12-oxo-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 91045476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).