(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C9H14O5 — CID 124744801

IUPAC(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2O[C@H]([C@@H]3CO3)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-7-5(10)6(4-3-11-4)12-8(7)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyBPBJGGHUEPPCNZ-TXXZRHAASA-N
MW202.21 g/mol
LogP-0.38
Rot. Bonds1

About (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 124744801) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID124744801
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@@H]2O[C@H]([C@@H]3CO3)[C@H](O)[C@H]2O1
InChIInChI=1S/C9H14O5/c1-9(2)13-7-5(10)6(4-3-11-4)12-8(7)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1
InChIKeyBPBJGGHUEPPCNZ-TXXZRHAASA-N
XLogP-0.38
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

2,2-dimethyl-5-[(2R)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135037394
(3aR,5R,6S,6aS)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 11888642
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(4R)-4-[(3aR,5S,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dioxolan-2-one
CID 10634140
(3aR,5R,6S,6aS)-6-fluoro-2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 15450634
5-(oxiran-2-yl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 12775135
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2,2,3,3-tetrakis(trimethylsilyl)-1,4,2,3-dioxadisilinan-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134973654
(5S,6S,6aR)-2-(deuteriomethyl)-5-[(4R)-2-(deuteriomethyl)-2-methyl-1,3-dioxolan-4-yl]-2-methyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 57321267
(6R,7S,7aR)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 55250433
(4R)-4-[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-oxazolidin-2-one
CID 11356990

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 124744801) is (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@@H]2O[C@H]([C@@H]3CO3)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is BPBJGGHUEPPCNZ-TXXZRHAASA-N. The full InChI is InChI=1S/C9H14O5/c1-9(2)13-7-5(10)6(4-3-11-4)12-8(7)14-9/h4-8,10H,3H2,1-2H3/t4-,5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 202.21 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 124744801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).