(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C21H32O2 — CID 134875366

IUPAC(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(O)c3ccccc3)[C@@](C)(O)CC[C@@H]12
InChIInChI=1S/C21H32O2/c1-19(2)12-8-13-20(3)16(19)11-14-21(4,23)18(20)17(22)15-9-6-5-7-10-15/h5-7,9-10,16-18,22-23H,8,11-14H2,1-4H3/t16-,17?,18+,20-,21-/m0/s1
InChIKeyMOAYDOZNWSVUFL-JAZZXYQNSA-N
MW316.48 g/mol
LogP4.71
Rot. Bonds2

About (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 134875366) has the molecular formula C21H32O2 and a molecular weight of 316.48 g/mol. Its IUPAC name is (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID134875366
Molecular FormulaC21H32O2
Molecular Weight316.48 g/mol
Exact Mass316.24
IUPAC Name(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H](C(O)c3ccccc3)[C@@](C)(O)CC[C@@H]12
InChIInChI=1S/C21H32O2/c1-19(2)12-8-13-20(3)16(19)11-14-21(4,23)18(20)17(22)15-9-6-5-7-10-15/h5-7,9-10,16-18,22-23H,8,11-14H2,1-4H3/t16-,17?,18+,20-,21-/m0/s1
InChIKeyMOAYDOZNWSVUFL-JAZZXYQNSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.48
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 134875366) is (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is CC1(C)CCC[C@]2(C)[C@@H](C(O)c3ccccc3)[C@@](C)(O)CC[C@@H]12.
What is the InChIKey of (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is MOAYDOZNWSVUFL-JAZZXYQNSA-N. The full InChI is InChI=1S/C21H32O2/c1-19(2)12-8-13-20(3)16(19)11-14-21(4,23)18(20)17(22)15-9-6-5-7-10-15/h5-7,9-10,16-18,22-23H,8,11-14H2,1-4H3/t16-,17?,18+,20-,21-/m0/s1.
What are the key properties of (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 316.48 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,8aS)-1-[hydroxy(phenyl)methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 134875366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).