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

C12H18O4 — CID 59071298

IUPAC(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h6-9H,1H2,2-5H3/t7-,8-,9-,12+/m1/s1
InChIKeyZZEPRSCNLACINM-HNBLOZHYSA-N
MW226.27 g/mol
LogP1.64
Rot. Bonds1

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

(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 59071298) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID59071298
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESC=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h6-9H,1H2,2-5H3/t7-,8-,9-,12+/m1/s1
InChIKeyZZEPRSCNLACINM-HNBLOZHYSA-N
XLogP1.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047965
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59047977
(3aR,6S,7R,7aR)-2,2,6,7-tetramethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59071264
(6S)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901843
(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 59901860
(3aR,7R,7aR)-7-methoxy-2,2-dimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 153365175
(3aR,6S,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 158410271
(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol
CID 159239338
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-one
CID 161144944
(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(prop-2-enyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 170400042
(3aS,4R,7R,7aS)-4-ethenyl-7-methoxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 11195521
6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 22094503

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 59071298) is (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one.
What is the SMILES notation for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The canonical SMILES for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is ZZEPRSCNLACINM-HNBLOZHYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8/h6-9H,1H2,2-5H3/t7-,8-,9-,12+/m1/s1.
What are the key properties of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 226.27 g/mol, XLogP of 1.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 59071298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).