(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

C21H26O4 — CID 143261588

IUPAC(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19,21,23H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+,21?/m1/s1
InChIKeyVAPYWRLJBBPCGN-ZKQJXXKNSA-N
MW342.44 g/mol
LogP3.45
Rot. Bonds4

About (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 143261588) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID143261588
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C21H26O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19,21,23H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+,21?/m1/s1
InChIKeyVAPYWRLJBBPCGN-ZKQJXXKNSA-N
XLogP3.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (CID 143261588) is (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is C[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](C(O)OCc3ccccc3)[C@H]12.
What is the InChIKey of (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is VAPYWRLJBBPCGN-ZKQJXXKNSA-N. The full InChI is InChI=1S/C21H26O4/c1-13-18-17(20(22)25-13)11-15-9-5-6-10-16(15)19(18)21(23)24-12-14-7-3-2-4-8-14/h2-4,7-8,11,13,16-19,21,23H,5-6,9-10,12H2,1H3/t13-,16-,17-,18-,19+,21?/m1/s1.
What are the key properties of (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 342.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8aS,9S,9aS)-9-[hydroxy(phenylmethoxy)methyl]-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 143261588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).