[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol

C23H32O2 — CID 10958770

IUPAC[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol
SMILESCOc1ccc(C2=C[C@H]3C2(CO)CC[C@H]2C(C)(C)CCC[C@@]23C)cc1
InChIInChI=1S/C23H32O2/c1-21(2)11-5-12-22(3)19(21)10-13-23(15-24)18(14-20(22)23)16-6-8-17(25-4)9-7-16/h6-9,14,19-20,24H,5,10-13,15H2,1-4H3/t19-,20+,22-,23?/m0/s1
InChIKeyIRXGLXPFCOHADJ-IHASJPSXSA-N
MW340.51 g/mol
LogP5.31
Rot. Bonds3

About [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol

[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol (PubChem CID 10958770) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol
PubChem CID10958770
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol
SMILESCOc1ccc(C2=C[C@H]3C2(CO)CC[C@H]2C(C)(C)CCC[C@@]23C)cc1
InChIInChI=1S/C23H32O2/c1-21(2)11-5-12-22(3)19(21)10-13-23(15-24)18(14-20(22)23)16-6-8-17(25-4)9-7-16/h6-9,14,19-20,24H,5,10-13,15H2,1-4H3/t19-,20+,22-,23?/m0/s1
InChIKeyIRXGLXPFCOHADJ-IHASJPSXSA-N
XLogP5.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol?
The IUPAC name of [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol (CID 10958770) is [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol.
What is the SMILES notation for [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol?
The canonical SMILES for [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol is COc1ccc(C2=C[C@H]3C2(CO)CC[C@H]2C(C)(C)CCC[C@@]23C)cc1.
What is the InChIKey of [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol?
The InChIKey is IRXGLXPFCOHADJ-IHASJPSXSA-N. The full InChI is InChI=1S/C23H32O2/c1-21(2)11-5-12-22(3)19(21)10-13-23(15-24)18(14-20(22)23)16-6-8-17(25-4)9-7-16/h6-9,14,19-20,24H,5,10-13,15H2,1-4H3/t19-,20+,22-,23?/m0/s1.
What are the key properties of [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol?
[(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol has a molecular weight of 340.51 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS,8bR)-2-(4-methoxyphenyl)-5,5,8a-trimethyl-4,4a,6,7,8,8b-hexahydro-3H-cyclobuta[a]naphthalen-2a-yl]methanol is sourced from PubChem (CID 10958770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).