[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate

C29H46O8 — CID 73046469

IUPAC[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESC=CC1(C)CCC2C(C)(CCC3C(C)(COC4OC(COC(C)=O)C(O)C4OC(C)=O)CCCC32C)O1
InChIInChI=1S/C29H46O8/c1-8-27(5)14-10-22-28(6)13-9-12-26(4,21(28)11-15-29(22,7)37-27)17-34-25-24(35-19(3)31)23(32)20(36-25)16-33-18(2)30/h8,20-25,32H,1,9-17H2,2-7H3
InChIKeyFHNHKTIZZUEYNI-UHFFFAOYSA-N
MW522.68 g/mol
LogP4.32
Rot. Bonds7

About [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate

[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 73046469) has the molecular formula C29H46O8 and a molecular weight of 522.68 g/mol. Its IUPAC name is [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate
PubChem CID73046469
Molecular FormulaC29H46O8
Molecular Weight522.68 g/mol
Exact Mass522.32
IUPAC Name[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate
SMILESC=CC1(C)CCC2C(C)(CCC3C(C)(COC4OC(COC(C)=O)C(O)C4OC(C)=O)CCCC32C)O1
InChIInChI=1S/C29H46O8/c1-8-27(5)14-10-22-28(6)13-9-12-26(4,21(28)11-15-29(22,7)37-27)17-34-25-24(35-19(3)31)23(32)20(36-25)16-33-18(2)30/h8,20-25,32H,1,9-17H2,2-7H3
InChIKeyFHNHKTIZZUEYNI-UHFFFAOYSA-N
XLogP4.32
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl 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 [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate (CID 73046469) is [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate is C=CC1(C)CCC2C(C)(CCC3C(C)(COC4OC(COC(C)=O)C(O)C4OC(C)=O)CCCC32C)O1.
What is the InChIKey of [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate?
The InChIKey is FHNHKTIZZUEYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O8/c1-8-27(5)14-10-22-28(6)13-9-12-26(4,21(28)11-15-29(22,7)37-27)17-34-25-24(35-19(3)31)23(32)20(36-25)16-33-18(2)30/h8,20-25,32H,1,9-17H2,2-7H3.
What are the key properties of [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate?
[4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 522.68 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5-[(3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl)methoxy]-3-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 73046469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).