(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

C15H22O5 — CID 153365175

IUPAC(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
SMILESC=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C15H22O5/c1-6-8-15(9-7-2)12(17-5)10-11(13(16)20-15)19-14(3,4)18-10/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11+,12+/m0/s1
InChIKeyIFZQIRQFUABVPE-QJPTWQEYSA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds5

About (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

(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 (PubChem CID 153365175) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153365175
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(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
SMILESC=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C15H22O5/c1-6-8-15(9-7-2)12(17-5)10-11(13(16)20-15)19-14(3,4)18-10/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11+,12+/m0/s1
InChIKeyIFZQIRQFUABVPE-QJPTWQEYSA-N
XLogP1.97
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of (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?
The InChIKey is IFZQIRQFUABVPE-QJPTWQEYSA-N. The full InChI is InChI=1S/C15H22O5/c1-6-8-15(9-7-2)12(17-5)10-11(13(16)20-15)19-14(3,4)18-10/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11+,12+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 282.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153365175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).