(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C13H20O7 — CID 18643688

IUPAC(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H](CO)O1
InChIInChI=1S/C13H20O7/c1-12(2)17-6(5-14)7(18-12)8-9-10(11(15)16-8)20-13(3,4)19-9/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyOKMZJZGHOPULSR-SQXHDICFSA-N
MW288.30 g/mol
LogP-0.06
Rot. Bonds2

About (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 18643688) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID18643688
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H](CO)O1
InChIInChI=1S/C13H20O7/c1-12(2)17-6(5-14)7(18-12)8-9-10(11(15)16-8)20-13(3,4)19-9/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10+/m0/s1
InChIKeyOKMZJZGHOPULSR-SQXHDICFSA-N
XLogP-0.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-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,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 18643688) is (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@@H]([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@H]23)[C@H](CO)O1.
What is the InChIKey of (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is OKMZJZGHOPULSR-SQXHDICFSA-N. The full InChI is InChI=1S/C13H20O7/c1-12(2)17-6(5-14)7(18-12)8-9-10(11(15)16-8)20-13(3,4)19-9/h6-10,14H,5H2,1-4H3/t6-,7+,8-,9+,10+/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 288.30 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 18643688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).