(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

C15H22O4 — CID 170400042

IUPAC(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
SMILESC=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H22O4/c1-6-8-15(9-7-2)10(3)11-12(13(16)19-15)18-14(4,5)17-11/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11-,12-/m1/s1
InChIKeyPUBUJYRYYOFBEH-IJLUTSLNSA-N
MW266.34 g/mol
LogP2.59
Rot. Bonds4

About (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

(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 (PubChem CID 170400042) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170400042
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(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
SMILESC=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C15H22O4/c1-6-8-15(9-7-2)10(3)11-12(13(16)19-15)18-14(4,5)17-11/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11-,12-/m1/s1
InChIKeyPUBUJYRYYOFBEH-IJLUTSLNSA-N
XLogP2.59
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.59
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC1(CC=C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (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?
The InChIKey is PUBUJYRYYOFBEH-IJLUTSLNSA-N. The full InChI is InChI=1S/C15H22O4/c1-6-8-15(9-7-2)10(3)11-12(13(16)19-15)18-14(4,5)17-11/h6-7,10-12H,1-2,8-9H2,3-5H3/t10-,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170400042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).