(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C10H14O4 — CID 11148301

IUPAC(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC=CC[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H14O4/c1-4-5-6-7-8(9(11)12-6)14-10(2,3)13-7/h4,6-8H,1,5H2,2-3H3/t6-,7-,8-/m0/s1
InChIKeyAGWUAYXHPBUUHG-FXQIFTODSA-N
MW198.22 g/mol
LogP1.01
Rot. Bonds2

About (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 11148301) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID11148301
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC=CC[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H14O4/c1-4-5-6-7-8(9(11)12-6)14-10(2,3)13-7/h4,6-8H,1,5H2,2-3H3/t6-,7-,8-/m0/s1
InChIKeyAGWUAYXHPBUUHG-FXQIFTODSA-N
XLogP1.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Related Compounds

(3aS,6R,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 16079718
(3aR,6S,6aR)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 25159137
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
methyl (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 102195926
methyl (4S,5R)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 124672227
(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 162410593
methyl (4R,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10353186
Kgjkwslujdecns-vhskpijisa-
CID 11241311
(3aS,6S,6aS)-6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 10954196
(3aS,6S,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11149153
[(2R)-pent-4-en-2-yl] (4S,5S)-5-but-3-enyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11254183
(3aS,6R,8Z,11aS)-2,2,6-trimethyl-3a,6,7,10,11,11a-hexahydro-[1,3]dioxolo[4,5-c]oxecin-4-one
CID 11264949

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 11148301) is (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is C=CC[C@@H]1OC(=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is AGWUAYXHPBUUHG-FXQIFTODSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-7-8(9(11)12-6)14-10(2,3)13-7/h4,6-8H,1,5H2,2-3H3/t6-,7-,8-/m0/s1.
What are the key properties of (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 198.22 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 11148301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).