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

C17H28O7 — CID 139070259

IUPAC(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C17H28O7/c1-5-16(6-2)20-9-10(22-16)11(18)12-13-14(15(19)21-12)24-17(7-3,8-4)23-13/h10-14,18H,5-9H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1
InChIKeyIYNGBHGFVQNZHY-XVIXHAIJSA-N
MW344.40 g/mol
LogP1.50
Rot. Bonds6

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

(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 139070259) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID139070259
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1
InChIInChI=1S/C17H28O7/c1-5-16(6-2)20-9-10(22-16)11(18)12-13-14(15(19)21-12)24-17(7-3,8-4)23-13/h10-14,18H,5-9H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1
InChIKeyIYNGBHGFVQNZHY-XVIXHAIJSA-N
XLogP1.50
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 139070259) is (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1(CC)OC[C@H]([C@H](O)[C@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@H]23)O1.
What is the InChIKey of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is IYNGBHGFVQNZHY-XVIXHAIJSA-N. The full InChI is InChI=1S/C17H28O7/c1-5-16(6-2)20-9-10(22-16)11(18)12-13-14(15(19)21-12)24-17(7-3,8-4)23-13/h10-14,18H,5-9H2,1-4H3/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 344.40 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-[(S)-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 139070259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).