(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one

C13H14O3 — CID 170383320

IUPAC(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
SMILESO=C1Oc2cc(O)ccc2[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H14O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h5-7,9,11,14H,1-4H2/t9-,11-/m0/s1
InChIKeyYXHBDIKUVRWKDZ-ONGXEEELSA-N
MW218.25 g/mol
LogP2.59
Rot. Bonds

About (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one

(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one (PubChem CID 170383320) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
PubChem CID170383320
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one
SMILESO=C1Oc2cc(O)ccc2[C@@H]2CCCC[C@H]12
InChIInChI=1S/C13H14O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h5-7,9,11,14H,1-4H2/t9-,11-/m0/s1
InChIKeyYXHBDIKUVRWKDZ-ONGXEEELSA-N
XLogP2.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one with MolForge

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Related Compounds

7-hydroxy-2-oxo-3,4-dihydrochromene-4-carboxylic acid
CID 70676635
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
7-hydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 78101646
6-cyclopentyl-3-methyl-3H-1-benzofuran-2-one
CID 10465898
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;acetic acid
CID 144775444
3-hydroxy-6a,7,8,9-tetrahydrobenzo[c]chromen-6-one;methanol
CID 164598024
(4bS,8aR)-5,6,7,8,8a,9-hexahydro-4bH-fluoren-2-ol
CID 129388444
5-hydroxy-3-(4-hydroxyphenyl)-3H-1-benzofuran-2-one
CID 18957401
(4S)-2-amino-4-cyclohexyl-7-hydroxy-4H-chromene-3-carbonitrile
CID 716992
4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-ol
CID 105438603
3-[4-(1-ethoxyethoxy)phenyl]-6-hydroxy-3H-1-benzofuran-2-one
CID 165042832
3-[cyclopentyl(methyl)amino]-2,3-dihydro-1-benzofuran-6-ol
CID 82974967

Frequently Asked Questions

What is the IUPAC name of (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one?
The IUPAC name of (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one (CID 170383320) is (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one.
What is the SMILES notation for (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one?
The canonical SMILES for (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one is O=C1Oc2cc(O)ccc2[C@@H]2CCCC[C@H]12.
What is the InChIKey of (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one?
The InChIKey is YXHBDIKUVRWKDZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H14O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h5-7,9,11,14H,1-4H2/t9-,11-/m0/s1.
What are the key properties of (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one?
(6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one has a molecular weight of 218.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,10aR)-3-hydroxy-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 170383320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).