(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one

C9H14O5 — CID 171394870

IUPAC(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one
SMILESCO[13C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5,7-8H,4H2,1-3H3/t5-,7-,8-/m0/s1/i8+1
InChIKeyZAKORQDMJYUIOY-JEYMGJSASA-N
MW203.20 g/mol
LogP0.08
Rot. Bonds1

About (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one

(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one (PubChem CID 171394870) has the molecular formula C9H14O5 and a molecular weight of 203.20 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one
PubChem CID171394870
Molecular FormulaC9H14O5
Molecular Weight203.20 g/mol
Exact Mass203.09
IUPAC Name(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one
SMILESCO[13C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2C1=O
InChIInChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5,7-8H,4H2,1-3H3/t5-,7-,8-/m0/s1/i8+1
InChIKeyZAKORQDMJYUIOY-JEYMGJSASA-N
XLogP0.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one with MolForge

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Related Compounds

2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 59119757
5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 45157469
1-[(3aR,6S,7aR)-2,2-dimethyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]-5-methylpyrimidine-2,4-dione
CID 52915111
(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 11494234
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
CID 11469474
(4aS,6R,7aS)-6-methoxy-4a,7a-dihydro-4H-furo[3,2-d][1,3]dioxin-7-one
CID 59895852
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
2-methyloxane-3,4,5-triol;bis(oxane-2,3,4,5-tetrol);2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one;bis(2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol)
CID 161037212
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3aS,4R)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 130231338

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one?
The IUPAC name of (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one (CID 171394870) is (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one.
What is the SMILES notation for (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one?
The canonical SMILES for (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one is CO[13C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2C1=O.
What is the InChIKey of (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one?
The InChIKey is ZAKORQDMJYUIOY-JEYMGJSASA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-5-4-12-8(11-3)6(10)7(5)14-9/h5,7-8H,4H2,1-3H3/t5-,7-,8-/m0/s1/i8+1.
What are the key properties of (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one?
(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one has a molecular weight of 203.20 g/mol, XLogP of 0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one is sourced from PubChem (CID 171394870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).