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

C13H22O4 — CID 162397794

IUPAC(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol
SMILESCC/C=C/C[C@H](O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H22O4/c1-4-5-6-7-9(14)10-8-11-12(15-10)17-13(2,3)16-11/h5-6,9-12,14H,4,7-8H2,1-3H3/b6-5+/t9-,10-,11+,12+/m0/s1
InChIKeyDPEQIIXTEBLNAZ-OYJHFTGJSA-N
MW242.31 g/mol
LogP1.97
Rot. Bonds4

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

(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol (PubChem CID 162397794) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol
PubChem CID162397794
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol
SMILESCC/C=C/C[C@H](O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C13H22O4/c1-4-5-6-7-9(14)10-8-11-12(15-10)17-13(2,3)16-11/h5-6,9-12,14H,4,7-8H2,1-3H3/b6-5+/t9-,10-,11+,12+/m0/s1
InChIKeyDPEQIIXTEBLNAZ-OYJHFTGJSA-N
XLogP1.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72725803
(2R,3R,4S,5S,6R)-2-hept-3-enoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163061695
(3aR,5R,6S,6aR)-5-allyl-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89329032
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-en-1-ol
CID 11095962
3-[(4R,5R)-5-[(Z)-6-[(4R,5R)-5-(3-hydroxypropyl)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 11101436
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 11288754
(2S,3S,4S,5S)-2-(dimethoxymethyl)-5-prop-2-enyloxolane-3,4-diol
CID 24905943
Oxepines
CID 44244962
1-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylidenepropane-1,3-diol
CID 102156389
(1S)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
CID 102156393
(1R)-1-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-methylidenepropane-1,3-diol
CID 102156394
(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

Frequently Asked Questions

What is the IUPAC name of (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol?
The IUPAC name of (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol (CID 162397794) is (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol?
The canonical SMILES for (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol is CC/C=C/C[C@H](O)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol?
The InChIKey is DPEQIIXTEBLNAZ-OYJHFTGJSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-7-9(14)10-8-11-12(15-10)17-13(2,3)16-11/h5-6,9-12,14H,4,7-8H2,1-3H3/b6-5+/t9-,10-,11+,12+/m0/s1.
What are the key properties of (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol?
(E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol has a molecular weight of 242.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hex-3-en-1-ol is sourced from PubChem (CID 162397794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).