(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one

C20H30OS — CID 134458434

IUPAC(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one
SMILESCC1=C(C)CC2=C(C1)C(=O)[C@@H]1CC(C)=C(C)C[C@]21S(C)(C)C
InChIInChI=1S/C20H30OS/c1-12-8-16-17(9-13(12)2)20(22(5,6)7)11-15(4)14(3)10-18(20)19(16)21/h18H,8-11H2,1-7H3/t18-,20-/m0/s1
InChIKeyQAEGDOGPCMIRMD-ICSRJNTNSA-N
MW318.53 g/mol
LogP5.18
Rot. Bonds1

About (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one

(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one (PubChem CID 134458434) has the molecular formula C20H30OS and a molecular weight of 318.53 g/mol. Its IUPAC name is (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one.

Molecular Properties

Compound Name(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one
PubChem CID134458434
Molecular FormulaC20H30OS
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one
SMILESCC1=C(C)CC2=C(C1)C(=O)[C@@H]1CC(C)=C(C)C[C@]21S(C)(C)C
InChIInChI=1S/C20H30OS/c1-12-8-16-17(9-13(12)2)20(22(5,6)7)11-15(4)14(3)10-18(20)19(16)21/h18H,8-11H2,1-7H3/t18-,20-/m0/s1
InChIKeyQAEGDOGPCMIRMD-ICSRJNTNSA-N
XLogP5.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one 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 (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one?
The IUPAC name of (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one (CID 134458434) is (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one.
What is the SMILES notation for (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one?
The canonical SMILES for (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one is CC1=C(C)CC2=C(C1)C(=O)[C@@H]1CC(C)=C(C)C[C@]21S(C)(C)C.
What is the InChIKey of (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one?
The InChIKey is QAEGDOGPCMIRMD-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H30OS/c1-12-8-16-17(9-13(12)2)20(22(5,6)7)11-15(4)14(3)10-18(20)19(16)21/h18H,8-11H2,1-7H3/t18-,20-/m0/s1.
What are the key properties of (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one?
(4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one has a molecular weight of 318.53 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aS)-2,3,6,7-tetramethyl-4b-(trimethyl-λ4-sulfanyl)-4,5,8,8a-tetrahydro-1H-fluoren-9-one is sourced from PubChem (CID 134458434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).