(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one

C11H18O6 — CID 139072748

IUPAC(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@]2(C)O1
InChIInChI=1S/C11H18O6/c1-9(2)16-7-6(5-12)15-8(13)10(3,14)11(7,4)17-9/h6-7,12,14H,5H2,1-4H3/t6-,7-,10+,11-/m1/s1
InChIKeyZILKHSPKBBXZFV-FEMGGFCSSA-N
MW246.26 g/mol
LogP-0.43
Rot. Bonds1

About (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one

(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one (PubChem CID 139072748) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one
PubChem CID139072748
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one
SMILESCC1(C)O[C@@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@]2(C)O1
InChIInChI=1S/C11H18O6/c1-9(2)16-7-6(5-12)15-8(13)10(3,14)11(7,4)17-9/h6-7,12,14H,5H2,1-4H3/t6-,7-,10+,11-/m1/s1
InChIKeyZILKHSPKBBXZFV-FEMGGFCSSA-N
XLogP-0.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one with MolForge

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Related Compounds

(3S,4R,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-5-methyloxan-2-one
CID 10083252
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
(3aR,7R,7aR)-7-methoxy-2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 11356670
3,5a-Dihydroxy-8-methoxy-8-methylhexahydro-2H,5H-furo(3',2':2,3)furo(3,4-b)pyran-5-one
CID 343357
(3aR,4R,7S,7aS)-7-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 21681500
2,4-Dimethyl-3,4-O-isopropylidene-L-arabinono lactone
CID 101477402
methyl (2R,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 135013377
methyl (2S)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 135015989
methyl (2R)-2-[(3S)-3,3a,4-triacetyloxy-7-methoxy-2,3,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]-2-hydroxyacetate
CID 135016152
(7R,7aS)-4-[(1R)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 135017031
(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
(4R,5S,9S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-one
CID 139070197

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The IUPAC name of (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one (CID 139072748) is (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one.
What is the SMILES notation for (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The canonical SMILES for (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one is CC1(C)O[C@@H]2[C@@H](CO)OC(=O)[C@](C)(O)[C@]2(C)O1.
What is the InChIKey of (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one?
The InChIKey is ZILKHSPKBBXZFV-FEMGGFCSSA-N. The full InChI is InChI=1S/C11H18O6/c1-9(2)16-7-6(5-12)15-8(13)10(3,14)11(7,4)17-9/h6-7,12,14H,5H2,1-4H3/t6-,7-,10+,11-/m1/s1.
What are the key properties of (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one?
(3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one has a molecular weight of 246.26 g/mol, XLogP of -0.43, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-7-hydroxy-4-(hydroxymethyl)-2,2,7,7a-tetramethyl-3a,4-dihydro-[1,3]dioxolo[4,5-c]pyran-6-one is sourced from PubChem (CID 139072748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).