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

C20H22O3 — CID 11483722

IUPAC(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
SMILESC[C@H]1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C20H22O3/c1-12-2-8-16-17(10-12)18-11-15(22)7-9-19(18)23-20(16)13-3-5-14(21)6-4-13/h3-7,9,11-12,16-17,20-22H,2,8,10H2,1H3/t12-,16+,17-,20+/m0/s1
InChIKeyAQAFFHYYMQXHHQ-TXYQZCGRSA-N
MW310.39 g/mol
LogP4.75
Rot. Bonds1

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

(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol (PubChem CID 11483722) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol.

Molecular Properties

Compound Name(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
PubChem CID11483722
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol
SMILESC[C@H]1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C20H22O3/c1-12-2-8-16-17(10-12)18-11-15(22)7-9-19(18)23-20(16)13-3-5-14(21)6-4-13/h3-7,9,11-12,16-17,20-22H,2,8,10H2,1H3/t12-,16+,17-,20+/m0/s1
InChIKeyAQAFFHYYMQXHHQ-TXYQZCGRSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The IUPAC name of (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol (CID 11483722) is (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol.
What is the SMILES notation for (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The canonical SMILES for (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol is C[C@H]1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
The InChIKey is AQAFFHYYMQXHHQ-TXYQZCGRSA-N. The full InChI is InChI=1S/C20H22O3/c1-12-2-8-16-17(10-12)18-11-15(22)7-9-19(18)23-20(16)13-3-5-14(21)6-4-13/h3-7,9,11-12,16-17,20-22H,2,8,10H2,1H3/t12-,16+,17-,20+/m0/s1.
What are the key properties of (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol?
(6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol has a molecular weight of 310.39 g/mol, XLogP of 4.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,9S,10aS)-6-(4-hydroxyphenyl)-9-methyl-6a,7,8,9,10,10a-hexahydro-6H-benzo[c]chromen-2-ol is sourced from PubChem (CID 11483722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).