(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol

C12H20O3 — CID 15748472

IUPAC(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESC[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H20O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8-11,13H,2-7H2,1H3/t8-,9-,10+,11-/m0/s1
InChIKeyVKDKQWYFLGSQIV-MMWGEVLESA-N
MW212.29 g/mol
LogP1.83
Rot. Bonds

About (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol

(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (PubChem CID 15748472) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol.

Molecular Properties

Compound Name(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
PubChem CID15748472
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESC[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C12H20O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8-11,13H,2-7H2,1H3/t8-,9-,10+,11-/m0/s1
InChIKeyVKDKQWYFLGSQIV-MMWGEVLESA-N
XLogP1.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol with MolForge

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Related Compounds

(3aS,4S,6S,6aR)-6-(fluoromethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-ol
CID 91231130
(4R,6R)-5,5-difluoro-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-ol
CID 146169015
(4R,6S)-4-(hydroxymethyl)-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-ol
CID 134832532
(3aR,4S,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134888901
(5R,6aR)-5-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 134974476
(6-Hydroxymethyl-2,2-dimethyl-tetrahydrocyclopenta[1,3]dioxol-4-yl)-methanol
CID 556649
(3aS,4S,6S,6aR)-6-(2-hydroxyethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10262245
(3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
CID 10492410
[(3aS,4R,6R,6aR)-4-hydroxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl acetate
CID 10933276
(3AR,4S,6aR)-4-(2-hydroxyethyl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 126455451
(3aS,4S,6S,6aR)-2,2,6-trimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10877589
[(3aR,4R,6aS)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]methanol
CID 11457945

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The IUPAC name of (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (CID 15748472) is (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol.
What is the SMILES notation for (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The canonical SMILES for (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is C[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is VKDKQWYFLGSQIV-MMWGEVLESA-N. The full InChI is InChI=1S/C12H20O3/c1-8-7-9(13)11-10(8)14-12(15-11)5-3-2-4-6-12/h8-11,13H,2-7H2,1H3/t8-,9-,10+,11-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
(3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 212.29 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 15748472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).