(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol

C19H20O3 — CID 10171723

IUPAC(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C19H20O3/c20-13-7-5-12(6-8-13)19-16-4-2-1-3-15(16)17-11-14(21)9-10-18(17)22-19/h5-11,15-16,19-21H,1-4H2/t15-,16+,19+/m0/s1
InChIKeySHUMXHZGMOYSRM-FRQCXROJSA-N
MW296.37 g/mol
LogP4.51
Rot. Bonds1

About (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol

(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol (PubChem CID 10171723) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol.

Molecular Properties

Compound Name(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
PubChem CID10171723
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C19H20O3/c20-13-7-5-12(6-8-13)19-16-4-2-1-3-15(16)17-11-14(21)9-10-18(17)22-19/h5-11,15-16,19-21H,1-4H2/t15-,16+,19+/m0/s1
InChIKeySHUMXHZGMOYSRM-FRQCXROJSA-N
XLogP4.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The IUPAC name of (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol (CID 10171723) is (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol.
What is the SMILES notation for (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The canonical SMILES for (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol is Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The InChIKey is SHUMXHZGMOYSRM-FRQCXROJSA-N. The full InChI is InChI=1S/C19H20O3/c20-13-7-5-12(6-8-13)19-16-4-2-1-3-15(16)17-11-14(21)9-10-18(17)22-19/h5-11,15-16,19-21H,1-4H2/t15-,16+,19+/m0/s1.
What are the key properties of (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
(6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol has a molecular weight of 296.37 g/mol, XLogP of 4.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aS)-6-(4-hydroxyphenyl)-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol is sourced from PubChem (CID 10171723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).