(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]

C14H22 — CID 11008731

IUPAC(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]
SMILESCC1=C(C)C2(CCCC2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H22/c1-10-11(2)14(8-3-4-9-14)13-7-5-6-12(10)13/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyPMGIISZROLJANE-STQMWFEESA-N
MW190.33 g/mol
LogP4.31
Rot. Bonds

About (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]

(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane] (PubChem CID 11008731) has the molecular formula C14H22 and a molecular weight of 190.33 g/mol. Its IUPAC name is (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane].

Molecular Properties

Compound Name(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]
PubChem CID11008731
Molecular FormulaC14H22
Molecular Weight190.33 g/mol
Exact Mass190.17
IUPAC Name(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]
SMILESCC1=C(C)C2(CCCC2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C14H22/c1-10-11(2)14(8-3-4-9-14)13-7-5-6-12(10)13/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1
InChIKeyPMGIISZROLJANE-STQMWFEESA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]?
The IUPAC name of (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane] (CID 11008731) is (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane].
What is the SMILES notation for (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]?
The canonical SMILES for (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane] is CC1=C(C)C2(CCCC2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]?
The InChIKey is PMGIISZROLJANE-STQMWFEESA-N. The full InChI is InChI=1S/C14H22/c1-10-11(2)14(8-3-4-9-14)13-7-5-6-12(10)13/h12-13H,3-9H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane]?
(3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane] has a molecular weight of 190.33 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5,6-dimethylspiro[2,3,3a,6a-tetrahydro-1H-pentalene-4,1'-cyclopentane] is sourced from PubChem (CID 11008731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).