(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one

C15H22O3 — CID 101235848

IUPAC(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
SMILESCO[C@H]1OC[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@]21C
InChIInChI=1S/C15H22O3/c1-14-7-6-12(16)8-10(14)4-5-11-9-18-13(17-3)15(11,14)2/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyPLAGUGCMGGMEPS-UQOMUDLDSA-N
MW250.34 g/mol
LogP2.70
Rot. Bonds1

About (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one

(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one (PubChem CID 101235848) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one.

Molecular Properties

Compound Name(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
PubChem CID101235848
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one
SMILESCO[C@H]1OC[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@]21C
InChIInChI=1S/C15H22O3/c1-14-7-6-12(16)8-10(14)4-5-11-9-18-13(17-3)15(11,14)2/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+,15-/m1/s1
InChIKeyPLAGUGCMGGMEPS-UQOMUDLDSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one?
The IUPAC name of (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one (CID 101235848) is (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one.
What is the SMILES notation for (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one?
The canonical SMILES for (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one is CO[C@H]1OC[C@H]2CCC3=CC(=O)CC[C@]3(C)[C@]21C.
What is the InChIKey of (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one?
The InChIKey is PLAGUGCMGGMEPS-UQOMUDLDSA-N. The full InChI is InChI=1S/C15H22O3/c1-14-7-6-12(16)8-10(14)4-5-11-9-18-13(17-3)15(11,14)2/h8,11,13H,4-7,9H2,1-3H3/t11-,13+,14+,15-/m1/s1.
What are the key properties of (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one?
(1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one has a molecular weight of 250.34 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9aS,9bS)-1-methoxy-9a,9b-dimethyl-3,3a,4,5,8,9-hexahydro-1H-benzo[e][2]benzofuran-7-one is sourced from PubChem (CID 101235848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).