(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C17H28O6 — CID 58940210

IUPAC(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OCC(C[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C17H28O6/c1-5-16(6-2)19-10-11(21-16)9-12-13-14(15(18)20-12)23-17(7-3,8-4)22-13/h11-14H,5-10H2,1-4H3/t11?,12-,13+,14+/m0/s1
InChIKeyZKKIBROHJBVVFO-CKISJDIXSA-N
MW328.41 g/mol
LogP2.53
Rot. Bonds6

About (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 58940210) has the molecular formula C17H28O6 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID58940210
Molecular FormulaC17H28O6
Molecular Weight328.41 g/mol
Exact Mass328.19
IUPAC Name(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OCC(C[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C17H28O6/c1-5-16(6-2)19-10-11(21-16)9-12-13-14(15(18)20-12)23-17(7-3,8-4)22-13/h11-14H,5-10H2,1-4H3/t11?,12-,13+,14+/m0/s1
InChIKeyZKKIBROHJBVVFO-CKISJDIXSA-N
XLogP2.53
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 58940210) is (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1(CC)OCC(C[C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.
What is the InChIKey of (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is ZKKIBROHJBVVFO-CKISJDIXSA-N. The full InChI is InChI=1S/C17H28O6/c1-5-16(6-2)19-10-11(21-16)9-12-13-14(15(18)20-12)23-17(7-3,8-4)22-13/h11-14H,5-10H2,1-4H3/t11?,12-,13+,14+/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 328.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-[(2,2-diethyl-1,3-dioxolan-4-yl)methyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 58940210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).