(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one

C19H18O4 — CID 15326393

IUPAC(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one
SMILESCO[C@@H]1c2ccccc2[C@@](O)(c2ccccc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C19H18O4/c1-22-17-13-9-5-6-10-15(13)19(21,12-7-3-2-4-8-12)16-14(17)11-23-18(16)20/h2-10,14,16-17,21H,11H2,1H3/t14-,16-,17+,19-/m0/s1
InChIKeyTUQWBYVGSSYYKM-RMRDIRSESA-N
MW310.35 g/mol
LogP2.41
Rot. Bonds2

About (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one

(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one (PubChem CID 15326393) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one
PubChem CID15326393
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one
SMILESCO[C@@H]1c2ccccc2[C@@](O)(c2ccccc2)[C@@H]2C(=O)OC[C@H]12
InChIInChI=1S/C19H18O4/c1-22-17-13-9-5-6-10-15(13)19(21,12-7-3-2-4-8-12)16-14(17)11-23-18(16)20/h2-10,14,16-17,21H,11H2,1H3/t14-,16-,17+,19-/m0/s1
InChIKeyTUQWBYVGSSYYKM-RMRDIRSESA-N
XLogP2.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6,6-bis(2-methylphenyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 131862528
(15S,18R)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-1-ol
CID 101171617
1-benzyl-4-hydroxy-3-methoxy-4-phenyl-3H-quinolin-2-one
CID 142438041
4-(3,4-dimethoxyphenyl)-4-hydroxy-3a,9a-dihydro-3H-benzo[f][2]benzofuran-1,9-dione
CID 10522053
(15S,18S)-16-oxapentacyclo[6.6.4.02,7.09,14.015,18]octadeca-2,4,6,9,11,13-hexaen-8-ol
CID 101171618
7-(fluoromethyl)-4-hydroxy-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
CID 142438066
(1R,1aR,6R,6aS)-6-(2-methylphenyl)-1-trimethylsilyl-1a,6a-dihydro-1H-cyclopropa[a]inden-6-ol
CID 134998218
1,3-dimethoxy-5-(2-methylphenyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 42636180
9,9-diphenylfluorene;methoxymethane
CID 143139467
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
4-hydroxy-3-methoxy-4-phenyl-2,3-dihydro-1H-quinoline-2-carbaldehyde
CID 146306262
(2S,3S)-2-methyl-3-phenyl-2H-1-benzofuran-3-ol
CID 10633001

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one?
The IUPAC name of (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one (CID 15326393) is (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one.
What is the SMILES notation for (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one?
The canonical SMILES for (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one is CO[C@@H]1c2ccccc2[C@@](O)(c2ccccc2)[C@@H]2C(=O)OC[C@H]12.
What is the InChIKey of (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one?
The InChIKey is TUQWBYVGSSYYKM-RMRDIRSESA-N. The full InChI is InChI=1S/C19H18O4/c1-22-17-13-9-5-6-10-15(13)19(21,12-7-3-2-4-8-12)16-14(17)11-23-18(16)20/h2-10,14,16-17,21H,11H2,1H3/t14-,16-,17+,19-/m0/s1.
What are the key properties of (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one?
(3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one has a molecular weight of 310.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9S,9aR)-4-hydroxy-9-methoxy-4-phenyl-1,3a,9,9a-tetrahydrobenzo[f][2]benzofuran-3-one is sourced from PubChem (CID 15326393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).