[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate

C23H34O7 — CID 138612313

IUPAC[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
SMILESCC[C@@H]1[C@@H](O)[C@@](C)(OC(C)=O)C(C)(C)[C@@H]2C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]12O
InChIInChI=1S/C23H34O7/c1-7-15-19(27)21(6,30-13(3)25)20(4,5)16-9-14(11-24)10-22(28)17(23(15,16)29)8-12(2)18(22)26/h8-9,15-17,19,24,27-29H,7,10-11H2,1-6H3/t15-,16+,17-,19-,21-,22-,23-/m1/s1
InChIKeyLTHSBEMZBVHALN-CSKIERGBSA-N
MW422.52 g/mol
LogP1.28
Rot. Bonds3

About [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate

[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate (PubChem CID 138612313) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate.

Molecular Properties

Compound Name[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
PubChem CID138612313
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
SMILESCC[C@@H]1[C@@H](O)[C@@](C)(OC(C)=O)C(C)(C)[C@@H]2C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]12O
InChIInChI=1S/C23H34O7/c1-7-15-19(27)21(6,30-13(3)25)20(4,5)16-9-14(11-24)10-22(28)17(23(15,16)29)8-12(2)18(22)26/h8-9,15-17,19,24,27-29H,7,10-11H2,1-6H3/t15-,16+,17-,19-,21-,22-,23-/m1/s1
InChIKeyLTHSBEMZBVHALN-CSKIERGBSA-N
XLogP1.28
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate with MolForge

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Related Compounds

[(3aR,6aS,8S,9R,10R,10aS,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-9-methoxy-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate
CID 142484168
[(1S,2R,6R,10R,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 162926500
[(1R,2S,6R,10S,11R,13S,15S)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,14-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 10621237
[(1R,2S,6R,10S,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 123232701
[(1S,2S,6R,10S,11S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 98943036
[(1S,2S,6R,14R,15R)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 6612758
[(1R,2R,6S,10R,11S,13R,14S,15S)-13-acetyloxy-1,6,14-trihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
CID 133126529
[(3aR,6aS,8R,10R,10aR,10bS)-3a,10a-dihydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] tetradecanoate
CID 134525140
tetradecyl acetate;(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 66592486
tetradecyl acetate;(1R,2S,6S,10S,11S,13R,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyltetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dien-5-one
CID 174447506
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetradecoxy-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate
CID 20613010
2-[[(1S,2S,6R,10S,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]oxy]-2-oxoacetic acid
CID 10972843

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate?
The IUPAC name of [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate (CID 138612313) is [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate.
What is the SMILES notation for [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate?
The canonical SMILES for [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate is CC[C@@H]1[C@@H](O)[C@@](C)(OC(C)=O)C(C)(C)[C@@H]2C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]3[C@@]12O.
What is the InChIKey of [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate?
The InChIKey is LTHSBEMZBVHALN-CSKIERGBSA-N. The full InChI is InChI=1S/C23H34O7/c1-7-15-19(27)21(6,30-13(3)25)20(4,5)16-9-14(11-24)10-22(28)17(23(15,16)29)8-12(2)18(22)26/h8-9,15-17,19,24,27-29H,7,10-11H2,1-6H3/t15-,16+,17-,19-,21-,22-,23-/m1/s1.
What are the key properties of [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate?
[(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate has a molecular weight of 422.52 g/mol, XLogP of 1.28, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS,8S,9R,10R,10aS,10bS)-10-ethyl-3a,9,10a-trihydroxy-5-(hydroxymethyl)-2,7,7,8-tetramethyl-3-oxo-6a,9,10,10b-tetrahydro-4H-benzo[e]azulen-8-yl] acetate is sourced from PubChem (CID 138612313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).