(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

C19H18O4 — CID 11162677

IUPAC(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESO=C1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-16(15)17-10-14(22)6-8-18(17)23-19/h1-4,6,8,10,15-16,19-20,22H,5,7,9H2/t15-,16+,19-/m1/s1
InChIKeyZHCLSBXFNCMUQE-JTDSTZFVSA-N
MW310.35 g/mol
LogP3.68
Rot. Bonds1

About (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one

(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (PubChem CID 11162677) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.

Molecular Properties

Compound Name(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
PubChem CID11162677
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one
SMILESO=C1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-16(15)17-10-14(22)6-8-18(17)23-19/h1-4,6,8,10,15-16,19-20,22H,5,7,9H2/t15-,16+,19-/m1/s1
InChIKeyZHCLSBXFNCMUQE-JTDSTZFVSA-N
XLogP3.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The IUPAC name of (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one (CID 11162677) is (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one.
What is the SMILES notation for (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The canonical SMILES for (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is O=C1CC[C@@H]2[C@H](C1)c1cc(O)ccc1O[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
The InChIKey is ZHCLSBXFNCMUQE-JTDSTZFVSA-N. The full InChI is InChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-16(15)17-10-14(22)6-8-18(17)23-19/h1-4,6,8,10,15-16,19-20,22H,5,7,9H2/t15-,16+,19-/m1/s1.
What are the key properties of (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one?
(6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one has a molecular weight of 310.35 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aR,10aS)-2-hydroxy-6-(4-hydroxyphenyl)-6,6a,7,8,10,10a-hexahydrobenzo[c]chromen-9-one is sourced from PubChem (CID 11162677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).