(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one

C15H22O6 — CID 10870243

IUPAC(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
SMILESCOCOCC1=CC(=O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C15H22O6/c1-18-9-19-8-10-7-11(16)13-14(12(10)17)21-15(20-13)5-3-2-4-6-15/h7,12-14,17H,2-6,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyQWHNHERHNHKCQQ-MCIONIFRSA-N
MW298.34 g/mol
LogP0.92
Rot. Bonds4

About (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one

(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one (PubChem CID 10870243) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
PubChem CID10870243
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one
SMILESCOCOCC1=CC(=O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C15H22O6/c1-18-9-19-8-10-7-11(16)13-14(12(10)17)21-15(20-13)5-3-2-4-6-15/h7,12-14,17H,2-6,8-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeyQWHNHERHNHKCQQ-MCIONIFRSA-N
XLogP0.92
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one with MolForge

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Related Compounds

(8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl)methyl (E)-but-2-enoate
CID 44443345
(2R,3R,4aR,8R,8aS)-8-hydroxy-7-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-8,8a-dihydro-4aH-1,4-benzodioxin-5-one
CID 56926606
[(2R,3R,4aR,8R,8aS)-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-7-yl]methyl acetate
CID 56926704
[(2R,3R,4aR,8R,8aS)-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926707
[(2R,3R,4aR,8S,8aS)-8-hydroxy-2,3-dimethoxy-2,3-dimethyl-5-oxo-8,8a-dihydro-4aH-1,4-benzodioxin-6-yl]methyl acetate
CID 56926804
methyl (3aR,4S,7S,7aS)-4-acetyloxy-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 11289150
(3aR,7R,7aS)-7-hydroxy-2,2,6-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 53381207
methyl (3aR,4S,7R,7aS)-4-hydroxy-7-(3-methoxy-3-oxoprop-1-en-2-yl)oxy-3a,4,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101906305
(3aS,4S,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134860862
(3aS,4R,7aR)-4-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134861243
methyl (3aS,6S,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 162417841
methyl (3aS,6R,7S,7aR)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 162417842

Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The IUPAC name of (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one (CID 10870243) is (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one.
What is the SMILES notation for (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The canonical SMILES for (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one is COCOCC1=CC(=O)[C@H]2OC3(CCCCC3)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
The InChIKey is QWHNHERHNHKCQQ-MCIONIFRSA-N. The full InChI is InChI=1S/C15H22O6/c1-18-9-19-8-10-7-11(16)13-14(12(10)17)21-15(20-13)5-3-2-4-6-15/h7,12-14,17H,2-6,8-9H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one?
(3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one has a molecular weight of 298.34 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aS)-7-hydroxy-6-(methoxymethoxymethyl)spiro[7,7a-dihydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 10870243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).