2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol

C19H26O6 — CID 134930827

IUPAC2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CO)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-4-10-21-16-15(23-18-17(16)24-19(2,3)25-18)14(11-20)22-12-13-8-6-5-7-9-13/h4-9,14-18,20H,1,10-12H2,2-3H3/t14?,15-,16+,17-,18-/m1/s1
InChIKeyGISUBOZOQCGEDA-PYWTVGQWSA-N
MW350.41 g/mol
LogP2.01
Rot. Bonds8

About 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol

2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol (PubChem CID 134930827) has the molecular formula C19H26O6 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
PubChem CID134930827
Molecular FormulaC19H26O6
Molecular Weight350.41 g/mol
Exact Mass350.17
IUPAC Name2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
SMILESC=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CO)OCc1ccccc1
InChIInChI=1S/C19H26O6/c1-4-10-21-16-15(23-18-17(16)24-19(2,3)25-18)14(11-20)22-12-13-8-6-5-7-9-13/h4-9,14-18,20H,1,10-12H2,2-3H3/t14?,15-,16+,17-,18-/m1/s1
InChIKeyGISUBOZOQCGEDA-PYWTVGQWSA-N
XLogP2.01
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol with MolForge

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Related Compounds

[(4R)-4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1-difluoro-4-prop-2-enoxybutyl]-phenylmethoxyphosphinic acid
CID 100951850
N-[(1S)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-N-benzylhydroxylamine
CID 10669321
(1S)-1-[(3aR,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethanol
CID 159325114
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(1S)-1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol
CID 101047701
2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetonitrile
CID 75032875
(2S)-2-[(3aR,5R)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetonitrile
CID 143348073
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-[(E)-3-phenylprop-2-enoxy]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 101145767
(2S)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-ene-1,2-diol
CID 134905877
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol?
The IUPAC name of 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol (CID 134930827) is 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol?
The canonical SMILES for 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol is C=CCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CO)OCc1ccccc1.
What is the InChIKey of 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol?
The InChIKey is GISUBOZOQCGEDA-PYWTVGQWSA-N. The full InChI is InChI=1S/C19H26O6/c1-4-10-21-16-15(23-18-17(16)24-19(2,3)25-18)14(11-20)22-12-13-8-6-5-7-9-13/h4-9,14-18,20H,1,10-12H2,2-3H3/t14?,15-,16+,17-,18-/m1/s1.
What are the key properties of 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol?
2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol has a molecular weight of 350.41 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-prop-2-enoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxyethanol is sourced from PubChem (CID 134930827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).