(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C9H16O5 — CID 102062375

IUPAC(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESC[C@H](O)[C@@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O5/c1-4(10)5-6-7(8(11)12-5)14-9(2,3)13-6/h4-8,10-11H,1-3H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyICBGDXBFVVCSND-TXXZRHAASA-N
MW204.22 g/mol
LogP-0.40
Rot. Bonds1

About (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 102062375) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID102062375
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESC[C@H](O)[C@@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C9H16O5/c1-4(10)5-6-7(8(11)12-5)14-9(2,3)13-6/h4-8,10-11H,1-3H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyICBGDXBFVVCSND-TXXZRHAASA-N
XLogP-0.40
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol with MolForge

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Related Compounds

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CID 20744986
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CID 11162083
(1R)-1-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]ethanol
CID 12039524
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 10487850
(2R,3S,4S,5R)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 22885266
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CID 177392606
(3aR,4R,6S,6aS)-6-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 23240266
(3aS,4S,6R,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxylic acid
CID 131040038
actinium;(2R,4R,5S)-5-[(1S)-1-hydroxyethyl]oxolane-2,3,4-triol
CID 58666535
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CID 163285082
(4R,6R)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 70964585
(4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-diol
CID 101384233

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 102062375) is (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is C[C@H](O)[C@@H]1O[C@H](O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is ICBGDXBFVVCSND-TXXZRHAASA-N. The full InChI is InChI=1S/C9H16O5/c1-4(10)5-6-7(8(11)12-5)14-9(2,3)13-6/h4-8,10-11H,1-3H3/t4-,5-,6+,7+,8-/m0/s1.
What are the key properties of (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 204.22 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,6aR)-6-[(1S)-1-hydroxyethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 102062375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).