[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate

C19H30O6 — CID 24770037

IUPAC[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
SMILESCO[C@@H]1O[C@@H](OC)[C@@]2(O)C1=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3/t13-,14+,15-,16-,18+,19+/m1/s1
InChIKeyQWSNLCYZUAVRFO-GZXFCSGKSA-N
MW354.44 g/mol
LogP2.40
Rot. Bonds3

About [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate

[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate (PubChem CID 24770037) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
PubChem CID24770037
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate
SMILESCO[C@@H]1O[C@@H](OC)[C@@]2(O)C1=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3/t13-,14+,15-,16-,18+,19+/m1/s1
InChIKeyQWSNLCYZUAVRFO-GZXFCSGKSA-N
XLogP2.40
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate?
The IUPAC name of [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate (CID 24770037) is [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate is CO[C@@H]1O[C@@H](OC)[C@@]2(O)C1=C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate?
The InChIKey is QWSNLCYZUAVRFO-GZXFCSGKSA-N. The full InChI is InChI=1S/C19H30O6/c1-11(20)24-13-10-12-15(22-5)25-16(23-6)19(12,21)18(4)9-7-8-17(2,3)14(13)18/h10,13-16,21H,7-9H2,1-6H3/t13-,14+,15-,16-,18+,19+/m1/s1.
What are the key properties of [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate?
[(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate has a molecular weight of 354.44 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5R,5aS,9aS,9bS)-9b-hydroxy-1,3-dimethoxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 24770037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).