(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

C21H30OS — CID 123896937

IUPAC(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CCCC2(O)C=CSc1ccccc1
InChIInChI=1S/C21H30OS/c1-19(2)12-8-13-20(3)18(19)11-7-14-21(20,22)15-16-23-17-9-5-4-6-10-17/h4-6,9-10,15-16,18,22H,7-8,11-14H2,1-3H3/t18-,20-,21?/m1/s1
InChIKeySKLDTRIIDTXBOD-SAMMEDMISA-N
MW330.54 g/mol
LogP6.04
Rot. Bonds3

About (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol

(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (PubChem CID 123896937) has the molecular formula C21H30OS and a molecular weight of 330.54 g/mol. Its IUPAC name is (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
PubChem CID123896937
Molecular FormulaC21H30OS
Molecular Weight330.54 g/mol
Exact Mass330.20
IUPAC Name(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CCCC2(O)C=CSc1ccccc1
InChIInChI=1S/C21H30OS/c1-19(2)12-8-13-20(3)18(19)11-7-14-21(20,22)15-16-23-17-9-5-4-6-10-17/h4-6,9-10,15-16,18,22H,7-8,11-14H2,1-3H3/t18-,20-,21?/m1/s1
InChIKeySKLDTRIIDTXBOD-SAMMEDMISA-N
XLogP6.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(4aR,8aR)-1-ethenyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 157304602
2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566874
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566873
trans-(1S,2R)-2-[2,2-bis(phenylsulfanyl)ethyl]-3,3-dimethylcyclohexan-1-ol
CID 11428732
(4aR,8aR)-1-ethynyl-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol;carbon dioxide
CID 158777206
(1R,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
CID 11219065
(1R,3aS,7aR)-1-(furan-3-yl)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-ol
CID 10106081
(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
1-[1-methyl-2-[(E)-2-phenylsulfanylethenyl]cyclopropyl]ethanol
CID 10059941
(6E)-6-benzylidene-2,2-dimethylcyclohexan-1-ol
CID 10242437
cis-(1R,2R)-3,3-dimethyl-2-(phenylsulfanylmethyl)cyclopentan-1-ol
CID 11218600
1-methyl-2-phenylcyclopentan-1-ol
CID 102035822

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The IUPAC name of (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol (CID 123896937) is (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol.
What is the SMILES notation for (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The canonical SMILES for (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is CC1(C)CCC[C@]2(C)[C@@H]1CCCC2(O)C=CSc1ccccc1.
What is the InChIKey of (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
The InChIKey is SKLDTRIIDTXBOD-SAMMEDMISA-N. The full InChI is InChI=1S/C21H30OS/c1-19(2)12-8-13-20(3)18(19)11-7-14-21(20,22)15-16-23-17-9-5-4-6-10-17/h4-6,9-10,15-16,18,22H,7-8,11-14H2,1-3H3/t18-,20-,21?/m1/s1.
What are the key properties of (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol?
(4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol has a molecular weight of 330.54 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-5,5,8a-trimethyl-1-(2-phenylsulfanylethenyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol is sourced from PubChem (CID 123896937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).