2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

C27H32O2S — CID 6712609

IUPAC2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(Sc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C27H32O2S/c1-18-9-8-12-25-26(18,3)14-13-19(2)27(25,4)17-20-15-23(29)24(16-22(20)28)30-21-10-6-5-7-11-21/h5-7,9-11,15-16,19,25H,8,12-14,17H2,1-4H3/t19-,25+,26+,27+/m0/s1
InChIKeyNTWJQJYCHGTDBQ-QSFFNLKPSA-N
MW420.62 g/mol
LogP6.93
Rot. Bonds4

About 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione

2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (PubChem CID 6712609) has the molecular formula C27H32O2S and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
PubChem CID6712609
Molecular FormulaC27H32O2S
Molecular Weight420.62 g/mol
Exact Mass420.21
IUPAC Name2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(Sc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C27H32O2S/c1-18-9-8-12-25-26(18,3)14-13-19(2)27(25,4)17-20-15-23(29)24(16-22(20)28)30-21-10-6-5-7-11-21/h5-7,9-11,15-16,19,25H,8,12-14,17H2,1-4H3/t19-,25+,26+,27+/m0/s1
InChIKeyNTWJQJYCHGTDBQ-QSFFNLKPSA-N
XLogP6.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione (CID 6712609) is 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(Sc4ccccc4)=CC3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is NTWJQJYCHGTDBQ-QSFFNLKPSA-N. The full InChI is InChI=1S/C27H32O2S/c1-18-9-8-12-25-26(18,3)14-13-19(2)27(25,4)17-20-15-23(29)24(16-22(20)28)30-21-10-6-5-7-11-21/h5-7,9-11,15-16,19,25H,8,12-14,17H2,1-4H3/t19-,25+,26+,27+/m0/s1.
What are the key properties of 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione?
2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 420.62 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-phenylsulfanylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 6712609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).