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

C12H20O5 — CID 102254605

IUPAC(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O5/c1-5-6-7(13)8-9-10(11(14-4)15-8)17-12(2,3)16-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyBPBGFTTUJLOVEP-UVOCVTCTSA-N
MW244.29 g/mol
LogP0.81
Rot. Bonds4

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

(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol (PubChem CID 102254605) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol.

Molecular Properties

Compound Name(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol
PubChem CID102254605
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol
SMILESC=CC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C12H20O5/c1-5-6-7(13)8-9-10(11(14-4)15-8)17-12(2,3)16-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyBPBGFTTUJLOVEP-UVOCVTCTSA-N
XLogP0.81
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol?
The IUPAC name of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol (CID 102254605) is (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol.
What is the SMILES notation for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol?
The canonical SMILES for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol is C=CC[C@@H](O)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol?
The InChIKey is BPBGFTTUJLOVEP-UVOCVTCTSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-6-7(13)8-9-10(11(14-4)15-8)17-12(2,3)16-9/h5,7-11,13H,1,6H2,2-4H3/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol?
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol has a molecular weight of 244.29 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]but-3-en-1-ol is sourced from PubChem (CID 102254605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).