(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene

C15H24 — CID 134831264

IUPAC(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene
SMILESC[C@H]1CCC2=C1C1C(C)(C)CCC1(C)C2
InChIInChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h10,13H,5-9H2,1-4H3/t10-,13?,15?/m0/s1
InChIKeyNPHOWBXCABLBFQ-KKJMOOEGSA-N
MW204.36 g/mol
LogP4.56
Rot. Bonds

About (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene

(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene (PubChem CID 134831264) has the molecular formula C15H24 and a molecular weight of 204.36 g/mol. Its IUPAC name is (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene.

Molecular Properties

Compound Name(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene
PubChem CID134831264
Molecular FormulaC15H24
Molecular Weight204.36 g/mol
Exact Mass204.19
IUPAC Name(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene
SMILESC[C@H]1CCC2=C1C1C(C)(C)CCC1(C)C2
InChIInChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h10,13H,5-9H2,1-4H3/t10-,13?,15?/m0/s1
InChIKeyNPHOWBXCABLBFQ-KKJMOOEGSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene with MolForge

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Related Compounds

(3aS)-3a,6,6-trimethyl-3,4,5,6a-tetrahydro-2H-pentalen-1-one
CID 155116057
(2R)-2-methylbicyclo[3.2.0]hept-1(5)-ene
CID 149263121
1-chloro-2,2,7-trimethyl-3,5,6,7-tetrahydro-1H-inden-4-one
CID 14165009
3,4,5,8-tetramethyltetracyclo[6.2.1.13,6.02,7]dodec-1-ene
CID 139619738
methanol;1,1,2-trimethylcyclohexane
CID 70292509
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
2,5-dimethyl-2-propan-2-ylcyclopentan-1-one
CID 12835446
(1R,2R,5S,8R)-2,5,9,9-tetramethyltricyclo[6.3.0.01,5]undecane-3,7-dione
CID 10537672
(4aS,8aR)-4a,8,8-trimethyl-2,3,4,5,7,8a-hexahydronaphthalene-1,6-dione
CID 102511334
(2S)-1,1,2-trimethylcyclobutane
CID 59954523
(3R)-3,5,5-trimethyl-7-propan-2-ylidene-2,3,4,6-tetrahydro-1H-indene
CID 91753251
(3aR,7aR)-3a,7,7-trimethyl-2,3,4,5,6,7a-hexahydroinden-1-one
CID 95565259

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene?
The IUPAC name of (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene (CID 134831264) is (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene.
What is the SMILES notation for (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene?
The canonical SMILES for (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene is C[C@H]1CCC2=C1C1C(C)(C)CCC1(C)C2.
What is the InChIKey of (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene?
The InChIKey is NPHOWBXCABLBFQ-KKJMOOEGSA-N. The full InChI is InChI=1S/C15H24/c1-10-5-6-11-9-15(4)8-7-14(2,3)13(15)12(10)11/h10,13H,5-9H2,1-4H3/t10-,13?,15?/m0/s1.
What are the key properties of (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene?
(3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene has a molecular weight of 204.36 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4,4,6a-tetramethyl-2,3,3b,5,6,7-hexahydro-1H-cyclopenta[a]pentalene is sourced from PubChem (CID 134831264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).