(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one

C13H14O2 — CID 10488325

IUPAC(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one
SMILESO=C1CC[C@H]2CCc3ccccc3[C@H]2O1
InChIInChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-4,10,13H,5-8H2/t10-,13+/m1/s1
InChIKeyJMSDEBGLMQKUIE-MFKMUULPSA-N
MW202.25 g/mol
LogP2.63
Rot. Bonds

About (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one

(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one (PubChem CID 10488325) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one.

Molecular Properties

Compound Name(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one
PubChem CID10488325
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one
SMILESO=C1CC[C@H]2CCc3ccccc3[C@H]2O1
InChIInChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-4,10,13H,5-8H2/t10-,13+/m1/s1
InChIKeyJMSDEBGLMQKUIE-MFKMUULPSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 78092
5-Naphthalen-2-yloxolan-2-one
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CID 497540
4-Bromo-1-phenyl-1,4-dihydro-3H-2-benzopyran-3-one
CID 56994
1-Methyl-1,4-dihydro-3H-2-benzopyran-3-one
CID 199549
3H-2-Benzopyran-3-one, 1,4-dihydro-1-phenyl-
CID 211126
ethyl 3,4-dihydro-1H-2-benzopyran-1-acetate
CID 10822798
3'-Methylidenespiro(2,3-dihydro-1H-naphthalene-4,5'-oxolane)-2'-one
CID 185671
6-phenyltetrahydro-2H-pyran-2-one
CID 300430
3-Phenyl-1-oxoisochroman
CID 263144
5,10-(Epoxymethano)-5H-dibenzo(a,d)cyclohepten-12-one, 10,11-dihydro-
CID 213699
3-(3,4-dihydro-1H-2-benzopyran-1-yl)propanoic acid
CID 23288809

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one?
The IUPAC name of (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one (CID 10488325) is (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one.
What is the SMILES notation for (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one?
The canonical SMILES for (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one is O=C1CC[C@H]2CCc3ccccc3[C@H]2O1.
What is the InChIKey of (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one?
The InChIKey is JMSDEBGLMQKUIE-MFKMUULPSA-N. The full InChI is InChI=1S/C13H14O2/c14-12-8-7-10-6-5-9-3-1-2-4-11(9)13(10)15-12/h1-4,10,13H,5-8H2/t10-,13+/m1/s1.
What are the key properties of (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one?
(4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bS)-3,4,4a,5,6,10b-hexahydrobenzo[h]chromen-2-one is sourced from PubChem (CID 10488325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).