2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

C14H22O5 — CID 53475561

IUPAC2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESC=CCOC/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCO
InChIInChI=1S/C14H22O5/c1-4-8-16-9-6-10-11(5-7-15)17-13-12(10)18-14(2,3)19-13/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6-/t11-,12-,13-/m1/s1
InChIKeyPGDYCVJAMURVIB-WQRCOHHESA-N
MW270.32 g/mol
LogP1.37
Rot. Bonds6

About 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol

2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (PubChem CID 53475561) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.

Molecular Properties

Compound Name2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
PubChem CID53475561
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
SMILESC=CCOC/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCO
InChIInChI=1S/C14H22O5/c1-4-8-16-9-6-10-11(5-7-15)17-13-12(10)18-14(2,3)19-13/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6-/t11-,12-,13-/m1/s1
InChIKeyPGDYCVJAMURVIB-WQRCOHHESA-N
XLogP1.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The IUPAC name of 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol (CID 53475561) is 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol.
What is the SMILES notation for 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The canonical SMILES for 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is C=CCOC/C=C1\[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CCO.
What is the InChIKey of 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
The InChIKey is PGDYCVJAMURVIB-WQRCOHHESA-N. The full InChI is InChI=1S/C14H22O5/c1-4-8-16-9-6-10-11(5-7-15)17-13-12(10)18-14(2,3)19-13/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6-/t11-,12-,13-/m1/s1.
What are the key properties of 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol?
2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol has a molecular weight of 270.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6Z,6aR)-2,2-dimethyl-6-(2-prop-2-enoxyethylidene)-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol is sourced from PubChem (CID 53475561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).