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

C14H24O5 — CID 10492410

IUPAC(3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESCOC(OC)[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C14H24O5/c1-16-13(17-2)9-8-10(15)12-11(9)18-14(19-12)6-4-3-5-7-14/h9-13,15H,3-8H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyKHXNGEZEUYNUNT-YFKTTZPYSA-N
MW272.34 g/mol
LogP1.43
Rot. Bonds3

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

(3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (PubChem CID 10492410) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[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-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
PubChem CID10492410
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name(3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol
SMILESCOC(OC)[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21
InChIInChI=1S/C14H24O5/c1-16-13(17-2)9-8-10(15)12-11(9)18-14(19-12)6-4-3-5-7-14/h9-13,15H,3-8H2,1-2H3/t9-,10-,11+,12-/m0/s1
InChIKeyKHXNGEZEUYNUNT-YFKTTZPYSA-N
XLogP1.43
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(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
1-[(3aR,5S)-6-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 134833070
(3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 134857231
(2R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a,6-diol
CID 45114003
(2R,3R,3aS,6R,6aR)-2-methoxy-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a,6-triol
CID 102174495
(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
(3aR,4R,5S,6S,6aR)-6-(butoxymethyl)-5-hydroxy-4-iodo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-2-one
CID 135077517
(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,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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[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-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol (CID 10492410) is (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[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-(dimethoxymethyl)spiro[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-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is COC(OC)[C@H]1C[C@H](O)[C@@H]2OC3(CCCCC3)O[C@@H]21.
What is the InChIKey of (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
The InChIKey is KHXNGEZEUYNUNT-YFKTTZPYSA-N. The full InChI is InChI=1S/C14H24O5/c1-16-13(17-2)9-8-10(15)12-11(9)18-14(19-12)6-4-3-5-7-14/h9-13,15H,3-8H2,1-2H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol?
(3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol has a molecular weight of 272.34 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6S,6aR)-6-(dimethoxymethyl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]-4-ol is sourced from PubChem (CID 10492410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).