(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol

C20H22O3 — CID 10308501

IUPAC(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C20H22O3/c21-14-8-6-13(7-9-14)20-17-5-3-1-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20-22H,1-5H2/t16-,17+,20+/m0/s1
InChIKeyIXTYIAPVUSDHLB-SQGPQFPESA-N
MW310.39 g/mol
LogP4.90
Rot. Bonds1

About (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol

(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol (PubChem CID 10308501) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol.

Molecular Properties

Compound Name(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol
PubChem CID10308501
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol
SMILESOc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1
InChIInChI=1S/C20H22O3/c21-14-8-6-13(7-9-14)20-17-5-3-1-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20-22H,1-5H2/t16-,17+,20+/m0/s1
InChIKeyIXTYIAPVUSDHLB-SQGPQFPESA-N
XLogP4.90
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 ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol?
The IUPAC name of (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol (CID 10308501) is (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol.
What is the SMILES notation for (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol?
The canonical SMILES for (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol is Oc1ccc([C@H]2Oc3ccc(O)cc3[C@H]3CCCCC[C@H]32)cc1.
What is the InChIKey of (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol?
The InChIKey is IXTYIAPVUSDHLB-SQGPQFPESA-N. The full InChI is InChI=1S/C20H22O3/c21-14-8-6-13(7-9-14)20-17-5-3-1-2-4-16(17)18-12-15(22)10-11-19(18)23-20/h6-12,16-17,20-22H,1-5H2/t16-,17+,20+/m0/s1.
What are the key properties of (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol?
(6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol has a molecular weight of 310.39 g/mol, XLogP of 4.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,11aS)-6-(4-hydroxyphenyl)-6,6a,7,8,9,10,11,11a-octahydrocyclohepta[c]chromen-2-ol is sourced from PubChem (CID 10308501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).