(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

C11H16O2 — CID 10464917

IUPAC(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-2-7-11(8-3-1)12-9-5-4-6-10(9)13-11/h4-5,9-10H,1-3,6-8H2/t9-,10+/m0/s1
InChIKeyXTKACGFVNVKDEN-VHSXEESVSA-N
MW180.25 g/mol
LogP2.39
Rot. Bonds

About (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]

(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 10464917) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID10464917
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
SMILESC1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-2-7-11(8-3-1)12-9-5-4-6-10(9)13-11/h4-5,9-10H,1-3,6-8H2/t9-,10+/m0/s1
InChIKeyXTKACGFVNVKDEN-VHSXEESVSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Related Compounds

3,4-Dehydrobrevicomin
CID 536095
1,4-Dioxaspiro[4.5]dec-6-ene
CID 559316
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]oct-3-ene
CID 10986460
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aS,5R,7aR)-5-fluorospiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 57801779
(3aS,5S,7aR)-5-fluorospiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 57801806
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
CID 10488185
(3aS,5aR,8aS,8bS)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole
CID 13006097
2-[(2R)-3,6-Dihydro-2H-pyran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 71424885
(2R)-2-[(2S)-3,6-Dihydro-2H-pyran-2-YL]-1,4-dioxaspiro[4.5]decane
CID 71424886

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] (CID 10464917) is (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is C1=C[C@@H]2OC3(CCCCC3)O[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is XTKACGFVNVKDEN-VHSXEESVSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-7-11(8-3-1)12-9-5-4-6-10(9)13-11/h4-5,9-10H,1-3,6-8H2/t9-,10+/m0/s1.
What are the key properties of (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]?
(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 180.25 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 10464917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).