[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate

C29H42O7 — CID 163115084

IUPAC[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C[C@](C)(OC(C)=O)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C
InChIInChI=1S/C29H42O7/c1-18(2)9-8-10-19(3)11-24-15-28(7,34-22(6)32)17-29(35-24)14-23(16-30)25-13-26(33-21(5)31)20(4)12-27(25)36-29/h9,11-12,14,24-27,30H,8,10,13,15-17H2,1-7H3/b19-11+/t24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyWUGJQRWJESFDAX-ZYCRGVDASA-N
MW502.65 g/mol
LogP5.09
Rot. Bonds7

About [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate

[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate (PubChem CID 163115084) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate.

Molecular Properties

Compound Name[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate
PubChem CID163115084
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C[C@](C)(OC(C)=O)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C
InChIInChI=1S/C29H42O7/c1-18(2)9-8-10-19(3)11-24-15-28(7,34-22(6)32)17-29(35-24)14-23(16-30)25-13-26(33-21(5)31)20(4)12-27(25)36-29/h9,11-12,14,24-27,30H,8,10,13,15-17H2,1-7H3/b19-11+/t24-,25-,26-,27-,28-,29-/m1/s1
InChIKeyWUGJQRWJESFDAX-ZYCRGVDASA-N
XLogP5.09
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-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

Related Compounds

[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
Phorbaketal B
CID 44605827
[(1E,3S,4R,7E,10Z,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 46882736
Phorbaketal F
CID 71579368
Phorbaketal G
CID 71579369
[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] acetate
CID 168289219
Alotaketal B
CID 44542223
[(1E,3S,4R,7E,12S)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 163187119
(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-ol
CID 44605999
[(1E,3S,4R,7E,10Z,12R)-3,12-dihydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 71508783
[(2S,4'aR,6S,6'S,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
CID 172455989
[(2S,4'aR,6S,6'R,8'aR)-2-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-4a,5,6,8a-tetrahydrochromene]-6'-yl] acetate
CID 172465665

Frequently Asked Questions

What is the IUPAC name of [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate?
The IUPAC name of [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate (CID 163115084) is [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate.
What is the SMILES notation for [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate?
The canonical SMILES for [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2C(CO)=C[C@]3(C[C@](C)(OC(C)=O)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C.
What is the InChIKey of [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate?
The InChIKey is WUGJQRWJESFDAX-ZYCRGVDASA-N. The full InChI is InChI=1S/C29H42O7/c1-18(2)9-8-10-19(3)11-24-15-28(7,34-22(6)32)17-29(35-24)14-23(16-30)25-13-26(33-21(5)31)20(4)12-27(25)36-29/h9,11-12,14,24-27,30H,8,10,13,15-17H2,1-7H3/b19-11+/t24-,25-,26-,27-,28-,29-/m1/s1.
What are the key properties of [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate?
[(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate has a molecular weight of 502.65 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4'R,4aR,6R,6'S,8aR)-4'-acetyloxy-6'-[(1E)-2,6-dimethylhepta-1,5-dienyl]-4-(hydroxymethyl)-4',7-dimethylspiro[4a,5,6,8a-tetrahydrochromene-2,2'-oxane]-6-yl] acetate is sourced from PubChem (CID 163115084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).