(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

C17H30O4 — CID 159714618

IUPAC(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC(C)CC1(CC(C)C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C17H30O4/c1-10(2)8-17(9-11(3)4)12(5)13-14(15(18)21-17)20-16(6,7)19-13/h10-14H,8-9H2,1-7H3/t12-,13-,14-/m1/s1
InChIKeyINBIYWXPEWTKHF-MGPQQGTHSA-N
MW298.42 g/mol
LogP3.53
Rot. Bonds4

About (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one

(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (PubChem CID 159714618) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-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(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
PubChem CID159714618
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
SMILESCC(C)CC1(CC(C)C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C17H30O4/c1-10(2)8-17(9-11(3)4)12(5)13-14(15(18)21-17)20-16(6,7)19-13/h10-14H,8-9H2,1-7H3/t12-,13-,14-/m1/s1
InChIKeyINBIYWXPEWTKHF-MGPQQGTHSA-N
XLogP3.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-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(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one (CID 159714618) is (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-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(2-methylpropyl)-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(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is CC(C)CC1(CC(C)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(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
The InChIKey is INBIYWXPEWTKHF-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H30O4/c1-10(2)8-17(9-11(3)4)12(5)13-14(15(18)21-17)20-16(6,7)19-13/h10-14H,8-9H2,1-7H3/t12-,13-,14-/m1/s1.
What are the key properties of (3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one?
(3aR,7R,7aR)-2,2,7-trimethyl-6,6-bis(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one has a molecular weight of 298.42 g/mol, XLogP of 3.53, 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(2-methylpropyl)-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one is sourced from PubChem (CID 159714618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).