[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone

C22H24O4 — CID 66552918

IUPAC[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
SMILESCC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C22H24O4/c1-22(2)17-9-8-15(23)12-16(17)20-18(24)10-14(11-19(20)26-22)21(25)13-6-4-3-5-7-13/h3-7,10-11,15-17,23-24H,8-9,12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyABTWAWOMIJTOGW-BRWVUGGUSA-N
MW352.43 g/mol
LogP4.04
Rot. Bonds2

About [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone

[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone (PubChem CID 66552918) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
PubChem CID66552918
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone
SMILESCC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
InChIInChI=1S/C22H24O4/c1-22(2)17-9-8-15(23)12-16(17)20-18(24)10-14(11-19(20)26-22)21(25)13-6-4-3-5-7-13/h3-7,10-11,15-17,23-24H,8-9,12H2,1-2H3/t15-,16-,17-/m1/s1
InChIKeyABTWAWOMIJTOGW-BRWVUGGUSA-N
XLogP4.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone?
The IUPAC name of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone (CID 66552918) is [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone.
What is the SMILES notation for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone?
The canonical SMILES for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone is CC1(C)Oc2cc(C(=O)c3ccccc3)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21.
What is the InChIKey of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone?
The InChIKey is ABTWAWOMIJTOGW-BRWVUGGUSA-N. The full InChI is InChI=1S/C22H24O4/c1-22(2)17-9-8-15(23)12-16(17)20-18(24)10-14(11-19(20)26-22)21(25)13-6-4-3-5-7-13/h3-7,10-11,15-17,23-24H,8-9,12H2,1-2H3/t15-,16-,17-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone?
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone has a molecular weight of 352.43 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-phenylmethanone is sourced from PubChem (CID 66552918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).