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

C10H14O4 — CID 162410593

IUPAC(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC/C=C\[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/h4-8H,1-3H3/b5-4-/t6-,7+,8+/m0/s1
InChIKeyTZACDHGWFBHTIA-PRQNDVFVSA-N
MW198.22 g/mol
LogP1.01
Rot. Bonds1

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

(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 162410593) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID162410593
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC/C=C\[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/h4-8H,1-3H3/b5-4-/t6-,7+,8+/m0/s1
InChIKeyTZACDHGWFBHTIA-PRQNDVFVSA-N
XLogP1.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-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
(3aS,5R,7aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 44519220
6-ethenyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 73235210
(3aS,5R,7aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,3a,5,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135017685
methyl (4S,5R)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228156
methyl (4R,5S)-5-[(E)-3-fluoroprop-1-enyl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 25228277
(3aS,6S,6aS)-6-[(Z)-dec-1-enyl]-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 11109302
(3aS,6S,6aS)-6-dec-1-enyl-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 56987841
(3aS,6S,6aS)-2-methoxy-6-oct-1-enyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 57018557
(3aS,6S,6aS)-2-methoxy-6-[(Z)-oct-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 67685543
ethyl 2-[(2,2-dimethyl-4,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy]acetate
CID 123438790

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (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) is (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is C/C=C\[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is TZACDHGWFBHTIA-PRQNDVFVSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-5-6-7-8(9(11)12-6)14-10(2,3)13-7/h4-8H,1-3H3/b5-4-/t6-,7+,8+/m0/s1.
What are the key properties of (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-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, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2-dimethyl-6-[(Z)-prop-1-enyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 162410593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).