(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C12H20O4 — CID 170405046

IUPAC(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CC[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H20O4/c1-5-6-8-10(13-4)11-9(7-14-8)15-12(2,3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyUZULISNBPCFOBS-NAKRPEOUSA-N
MW228.29 g/mol
LogP1.50
Rot. Bonds3

About (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 170405046) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID170405046
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=CC[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C12H20O4/c1-5-6-8-10(13-4)11-9(7-14-8)15-12(2,3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyUZULISNBPCFOBS-NAKRPEOUSA-N
XLogP1.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 170405046) is (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=CC[C@@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is UZULISNBPCFOBS-NAKRPEOUSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-6-8-10(13-4)11-9(7-14-8)15-12(2,3)16-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 228.29 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aS)-7-methoxy-2,2-dimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 170405046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).