[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate

C24H34O7 — CID 10550796

IUPAC[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)OC[C@@]2(O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C24H34O7/c1-13(25)30-16-10-15-20(27)29-12-24(15,28)23(6)18(31-14(2)26)11-17-21(3,4)8-7-9-22(17,5)19(16)23/h10,16-19,28H,7-9,11-12H2,1-6H3/t16-,17-,18-,19+,22-,23+,24-/m0/s1
InChIKeyZYXRRCVRWAEDDD-VAXCZNHBSA-N
MW434.53 g/mol
LogP2.94
Rot. Bonds2

About [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate

[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate (PubChem CID 10550796) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
PubChem CID10550796
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate
SMILESCC(=O)O[C@H]1C=C2C(=O)OC[C@@]2(O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C24H34O7/c1-13(25)30-16-10-15-20(27)29-12-24(15,28)23(6)18(31-14(2)26)11-17-21(3,4)8-7-9-22(17,5)19(16)23/h10,16-19,28H,7-9,11-12H2,1-6H3/t16-,17-,18-,19+,22-,23+,24-/m0/s1
InChIKeyZYXRRCVRWAEDDD-VAXCZNHBSA-N
XLogP2.94
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The IUPAC name of [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate (CID 10550796) is [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate.
What is the SMILES notation for [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The canonical SMILES for [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate is CC(=O)O[C@H]1C=C2C(=O)OC[C@@]2(O)[C@]2(C)[C@@H](OC(C)=O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12.
What is the InChIKey of [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
The InChIKey is ZYXRRCVRWAEDDD-VAXCZNHBSA-N. The full InChI is InChI=1S/C24H34O7/c1-13(25)30-16-10-15-20(27)29-12-24(15,28)23(6)18(31-14(2)26)11-17-21(3,4)8-7-9-22(17,5)19(16)23/h10,16-19,28H,7-9,11-12H2,1-6H3/t16-,17-,18-,19+,22-,23+,24-/m0/s1.
What are the key properties of [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate?
[(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate has a molecular weight of 434.53 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3a-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-4,5,5a,7,8,9,9b,10-octahydro-3H-naphtho[2,1-e][2]benzofuran-4-yl] acetate is sourced from PubChem (CID 10550796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).