1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol

C13H22O5 — CID 139916584

IUPAC1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol
SMILESCCC(O)C=C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H22O5/c1-5-8(14)6-7-9-10-11(12(15-4)16-9)18-13(2,3)17-10/h6-12,14H,5H2,1-4H3/t8?,9-,10-,11-,12-/m1/s1
InChIKeyDVGLZVXSZFYPFO-BYTXHCLHSA-N
MW258.31 g/mol
LogP1.20
Rot. Bonds4

About 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol

1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol (PubChem CID 139916584) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol
PubChem CID139916584
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol
SMILESCCC(O)C=C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H22O5/c1-5-8(14)6-7-9-10-11(12(15-4)16-9)18-13(2,3)17-10/h6-12,14H,5H2,1-4H3/t8?,9-,10-,11-,12-/m1/s1
InChIKeyDVGLZVXSZFYPFO-BYTXHCLHSA-N
XLogP1.20
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol with MolForge

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Related Compounds

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Gkexxsplhbskeg-kvpketbzsa-
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5,6-Dideoxy-1,2-O-isopropylidene-alpha-D-xylo-hex-5-enofuranose
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CID 10867244
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CID 11084851
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CID 11821409
5-Ethenyl-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
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(3aR,5R,6S,6aR)-5-[(Z)-4-hydroxybut-1-enyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]-6-ol
CID 71726202
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CID 101003429

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol (CID 139916584) is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol is CCC(O)C=C[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol?
The InChIKey is DVGLZVXSZFYPFO-BYTXHCLHSA-N. The full InChI is InChI=1S/C13H22O5/c1-5-8(14)6-7-9-10-11(12(15-4)16-9)18-13(2,3)17-10/h6-12,14H,5H2,1-4H3/t8?,9-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol?
1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol has a molecular weight of 258.31 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pent-1-en-3-ol is sourced from PubChem (CID 139916584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).