(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one

C19H18O3 — CID 90666627

IUPAC(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](CC2)OC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C19H18O3/c1-21-14-9-7-12-8-10-16-18(15(12)11-14)17(19(20)22-16)13-5-3-2-4-6-13/h2-7,9,11,16-18H,8,10H2,1H3/t16-,17-,18+/m0/s1
InChIKeyLWJMAICWGNOHGG-OKZBNKHCSA-N
MW294.35 g/mol
LogP3.43
Rot. Bonds2

About (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one

(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one (PubChem CID 90666627) has the molecular formula C19H18O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
PubChem CID90666627
Molecular FormulaC19H18O3
Molecular Weight294.35 g/mol
Exact Mass294.13
IUPAC Name(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
SMILESCOc1ccc2c(c1)[C@@H]1[C@H](CC2)OC(=O)[C@H]1c1ccccc1
InChIInChI=1S/C19H18O3/c1-21-14-9-7-12-8-10-16-18(15(12)11-14)17(19(20)22-16)13-5-3-2-4-6-13/h2-7,9,11,16-18H,8,10H2,1H3/t16-,17-,18+/m0/s1
InChIKeyLWJMAICWGNOHGG-OKZBNKHCSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one (CID 90666627) is (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one is COc1ccc2c(c1)[C@@H]1[C@H](CC2)OC(=O)[C@H]1c1ccccc1.
What is the InChIKey of (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The InChIKey is LWJMAICWGNOHGG-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H18O3/c1-21-14-9-7-12-8-10-16-18(15(12)11-14)17(19(20)22-16)13-5-3-2-4-6-13/h2-7,9,11,16-18H,8,10H2,1H3/t16-,17-,18+/m0/s1.
What are the key properties of (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
(1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one has a molecular weight of 294.35 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,9bR)-8-methoxy-1-phenyl-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 90666627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).