(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

C9H16O6 — CID 45039611

IUPAC(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2C(O)[C@H](CO)O[C@@]2(CO)O1
InChIInChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6?,7+,9-/m0/s1
InChIKeyAVVCILZWWPKOLD-FTTNTJTMSA-N
MW220.22 g/mol
LogP-1.42
Rot. Bonds2

About (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol

(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 45039611) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID45039611
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2C(O)[C@H](CO)O[C@@]2(CO)O1
InChIInChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6?,7+,9-/m0/s1
InChIKeyAVVCILZWWPKOLD-FTTNTJTMSA-N
XLogP-1.42
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
(3aS,6R,6aS)-3a-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 11095402
(4R,5S)-4-hydroxy-5-[(2R,3R)-2-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-3-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 70617972
[(1R,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
CID 117066508
(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 70364532
[(3aS,6aR)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 143157562
[(3aS)-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methanol;ethane;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 143150820
[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 785244
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
(5S)-6-(hydroxymethyl)-2,2-dimethyloxane-3,4,5-triol
CID 163493374
[(1R,2R,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methanol
CID 12671322
[(3aR,6aR)-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,1'-cyclopropane]-6-yl]methanol
CID 163895741

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol (CID 45039611) is (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@@H]2C(O)[C@H](CO)O[C@@]2(CO)O1.
What is the InChIKey of (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is AVVCILZWWPKOLD-FTTNTJTMSA-N. The full InChI is InChI=1S/C9H16O6/c1-8(2)14-7-6(12)5(3-10)13-9(7,4-11)15-8/h5-7,10-12H,3-4H2,1-2H3/t5-,6?,7+,9-/m0/s1.
What are the key properties of (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 220.22 g/mol, XLogP of -1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aR)-3a,5-bis(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 45039611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).