(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one

C9H12O4 — CID 11469474

IUPAC(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
SMILESCC1(C)O[C@@H]2COC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5-11-4-3-6(10)8(7)13-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyDSEXYVBWSSNIFF-SFYZADRCSA-N
MW184.19 g/mol
LogP0.62
Rot. Bonds

About (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one

(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one (PubChem CID 11469474) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one.

Molecular Properties

Compound Name(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
PubChem CID11469474
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
SMILESCC1(C)O[C@@H]2COC=CC(=O)[C@@H]2O1
InChIInChI=1S/C9H12O4/c1-9(2)12-7-5-11-4-3-6(10)8(7)13-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1
InChIKeyDSEXYVBWSSNIFF-SFYZADRCSA-N
XLogP0.62
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-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
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(3aS,6S,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c](613C)pyran-7-one
CID 171394870
(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
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
(1S,2R,6S,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxatricyclo[8.3.0.02,6]tridec-8-en-7-one
CID 10858009
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
2',2'-dimethylspiro[1,3-dioxolane-4,6'-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-7'-one
CID 20617452
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,4-dihydroxy-2H-furan-5-one
CID 54676508
(3aR,6S)-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,5'-oxolane]-2',7-dione
CID 58766047
(6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,6a-dihydrocyclopenta[d][1,3]dioxol-4-one
CID 58635890
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The IUPAC name of (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one (CID 11469474) is (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one.
What is the SMILES notation for (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The canonical SMILES for (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one is CC1(C)O[C@@H]2COC=CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The InChIKey is DSEXYVBWSSNIFF-SFYZADRCSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(2)12-7-5-11-4-3-6(10)8(7)13-9/h3-4,7-8H,5H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
(3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one has a molecular weight of 184.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2,2-dimethyl-4,8a-dihydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one is sourced from PubChem (CID 11469474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).