(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one

C13H12O3 — CID 139067197

IUPAC(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CC[C@H]1O2
InChIInChI=1S/C13H12O3/c1-15-9-2-4-12-8(6-9)7-10-11(14)3-5-13(10)16-12/h2,4,6-7,13H,3,5H2,1H3/t13-/m1/s1
InChIKeyDRFBDDSDEDBTFK-CYBMUJFWSA-N
MW216.24 g/mol
LogP2.20
Rot. Bonds1

About (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one

(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one (PubChem CID 139067197) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one.

Molecular Properties

Compound Name(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
PubChem CID139067197
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one
SMILESCOc1ccc2c(c1)C=C1C(=O)CC[C@H]1O2
InChIInChI=1S/C13H12O3/c1-15-9-2-4-12-8(6-9)7-10-11(14)3-5-13(10)16-12/h2,4,6-7,13H,3,5H2,1H3/t13-/m1/s1
InChIKeyDRFBDDSDEDBTFK-CYBMUJFWSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR)-7-methoxy-2,3,4,4a-tetrahydroxanthen-1-one
CID 154714956
(3R,4S,4aR)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11572462
(3R,4S,4aS)-4-hydroxy-7-methoxy-3-methyl-2,3,4,4a-tetrahydroxanthen-1-one
CID 11579782
8-methoxy-2,3,4,4a-tetrahydrodibenzofuran
CID 132551852
1-(6-methoxy-2-methyl-2H-chromen-3-yl)imidazole
CID 23311216
methyl 2-(dimethylamino)-6-methoxy-2H-chromene-3-carboxylate
CID 132992286
(5S)-5-(4-methoxyphenyl)oxolan-2-one
CID 12862881
(2S)-2-(4-fluorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 853029
(3S)-9-methoxy-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromene
CID 130392127
6,19-dimethoxy-2,23-dioxapentacyclo[13.8.0.01,10.03,8.017,22]tricosa-3(8),4,6,9,15,17(22),18,20-octaene
CID 139179150
2-(2,6-dichlorophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673789
2-(3,4-dimethoxyphenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 2922801

Frequently Asked Questions

What is the IUPAC name of (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The IUPAC name of (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one (CID 139067197) is (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one.
What is the SMILES notation for (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The canonical SMILES for (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one is COc1ccc2c(c1)C=C1C(=O)CC[C@H]1O2.
What is the InChIKey of (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
The InChIKey is DRFBDDSDEDBTFK-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12O3/c1-15-9-2-4-12-8(6-9)7-10-11(14)3-5-13(10)16-12/h2,4,6-7,13H,3,5H2,1H3/t13-/m1/s1.
What are the key properties of (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one?
(3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one has a molecular weight of 216.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-7-methoxy-3,3a-dihydro-2H-cyclopenta[b]chromen-1-one is sourced from PubChem (CID 139067197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).