(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol

C21H28O6 — CID 14544167

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC#CCCCO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H28O6/c1-21(2)26-19-18(24-14-15-10-6-5-7-11-15)17(25-20(19)27-21)16(23)12-8-3-4-9-13-22/h5-7,10-11,16-20,22-23H,4,9,12-14H2,1-2H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyRIDLJRTTWRNINC-OUUBHVDSSA-N
MW376.45 g/mol
LogP1.98
Rot. Bonds7

About (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol (PubChem CID 14544167) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol
PubChem CID14544167
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CC#CCCCO)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C21H28O6/c1-21(2)26-19-18(24-14-15-10-6-5-7-11-15)17(25-20(19)27-21)16(23)12-8-3-4-9-13-22/h5-7,10-11,16-20,22-23H,4,9,12-14H2,1-2H3/t16-,17-,18+,19-,20-/m1/s1
InChIKeyRIDLJRTTWRNINC-OUUBHVDSSA-N
XLogP1.98
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol with MolForge

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Related Compounds

(1R)-1-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]but-3-yn-1-ol
CID 11109943
(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
(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
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)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[dimethyl(phenyl)silyl]ethanol
CID 164671259
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-nitroethanol
CID 11602517
1-[(3aR,5R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-tris(phenylsulfanyl)ethanol
CID 91079536
(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-(4-chlorophenyl)sulfanylethanol
CID 72713911
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-ol
CID 102317397

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol (CID 14544167) is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol is CC1(C)O[C@H]2O[C@H]([C@H](O)CC#CCCCO)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol?
The InChIKey is RIDLJRTTWRNINC-OUUBHVDSSA-N. The full InChI is InChI=1S/C21H28O6/c1-21(2)26-19-18(24-14-15-10-6-5-7-11-15)17(25-20(19)27-21)16(23)12-8-3-4-9-13-22/h5-7,10-11,16-20,22-23H,4,9,12-14H2,1-2H3/t16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol?
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol has a molecular weight of 376.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hept-3-yne-1,7-diol is sourced from PubChem (CID 14544167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).