(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one

C12H12O2 — CID 169308199

IUPAC(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
SMILESO=C1C[C@H]2COc3ccccc3[C@H]2C1
InChIInChI=1S/C12H12O2/c13-9-5-8-7-14-12-4-2-1-3-10(12)11(8)6-9/h1-4,8,11H,5-7H2/t8-,11-/m0/s1
InChIKeyDJVBPCAAAQOLLQ-KWQFWETISA-N
MW188.23 g/mol
LogP2.14
Rot. Bonds

About (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one

(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one (PubChem CID 169308199) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one.

Molecular Properties

Compound Name(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
PubChem CID169308199
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one
SMILESO=C1C[C@H]2COc3ccccc3[C@H]2C1
InChIInChI=1S/C12H12O2/c13-9-5-8-7-14-12-4-2-1-3-10(12)11(8)6-9/h1-4,8,11H,5-7H2/t8-,11-/m0/s1
InChIKeyDJVBPCAAAQOLLQ-KWQFWETISA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
(6aR,7S,10aR)-7-methyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromene-6,9-dione
CID 11896490
(4aR,10bS)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine;hydrochloride
CID 175798216
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
2,3-dihydro-1-benzofuran-3-ol
CID 585896
3-iodo-2,3-dihydro-1-benzofuran
CID 154708354
(4aS,11aR)-1,4,4a,5,11,11a-hexahydropyrano[4,3-c][1]benzoxepin-3-one
CID 101442370
2,3-dihydro-1-benzofuran-3-ylboronic acid
CID 66877807
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The IUPAC name of (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one (CID 169308199) is (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one.
What is the SMILES notation for (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The canonical SMILES for (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one is O=C1C[C@H]2COc3ccccc3[C@H]2C1.
What is the InChIKey of (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
The InChIKey is DJVBPCAAAQOLLQ-KWQFWETISA-N. The full InChI is InChI=1S/C12H12O2/c13-9-5-8-7-14-12-4-2-1-3-10(12)11(8)6-9/h1-4,8,11H,5-7H2/t8-,11-/m0/s1.
What are the key properties of (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one?
(3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromen-2-one is sourced from PubChem (CID 169308199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).