(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

C13H20O5 — CID 135037582

IUPAC(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILESCC1C(=O)O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-8-10-11(9(7-14)16-12(8)15)18-13(17-10)5-3-2-4-6-13/h8-11,14H,2-7H2,1H3/t8?,9-,10+,11-/m1/s1
InChIKeyLQYNNNNNTRDCRO-HUAZRZQGSA-N
MW256.30 g/mol
LogP0.98
Rot. Bonds1

About (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one

(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (PubChem CID 135037582) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
PubChem CID135037582
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
SMILESCC1C(=O)O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@@H]12
InChIInChI=1S/C13H20O5/c1-8-10-11(9(7-14)16-12(8)15)18-13(17-10)5-3-2-4-6-13/h8-11,14H,2-7H2,1H3/t8?,9-,10+,11-/m1/s1
InChIKeyLQYNNNNNTRDCRO-HUAZRZQGSA-N
XLogP0.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one with MolForge

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Related Compounds

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CID 11447247
2,3-C-Dimethyl-3,4-O-isopropylidene-D-allono-1,5-lactone
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3,4-O-Isopropylidene-2-C-methyl-D-galactonolactone
CID 139078327
6-Deoxy-3,4-O-isopropylidene-2-C-methyl-L-galactono-1,5-lactone
CID 139081909
4-(1,2-Dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580573
(4R,4aR,7R,7aS)-4-(1,2-dihydroxyethyl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 57617741
2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propanoic acid
CID 67380035
(4R)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-propan-2-yloxycarbonylbutanoic acid
CID 140283837
(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)spiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one
CID 11821261
(4aR,7R,8R,8aR)-8-hydroxy-2,2,7-trimethyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-one
CID 93971248
(3aR,4S,7S,7aS)-7-hydroxy-2,2,4-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 100984959
8-Hydroxy-2,2,7-trimethyltetrahydropyrano[3,2-D][1,3]dioxin-6(7H)-one
CID 117070957

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The IUPAC name of (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one (CID 135037582) is (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one.
What is the SMILES notation for (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The canonical SMILES for (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is CC1C(=O)O[C@H](CO)[C@H]2OC3(CCCCC3)O[C@@H]12.
What is the InChIKey of (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
The InChIKey is LQYNNNNNTRDCRO-HUAZRZQGSA-N. The full InChI is InChI=1S/C13H20O5/c1-8-10-11(9(7-14)16-12(8)15)18-13(17-10)5-3-2-4-6-13/h8-11,14H,2-7H2,1H3/t8?,9-,10+,11-/m1/s1.
What are the key properties of (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one?
(3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one has a molecular weight of 256.30 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-4-(hydroxymethyl)-7-methylspiro[3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-6-one is sourced from PubChem (CID 135037582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).