(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane

C13H14O4 — CID 23351831

IUPAC(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
SMILESc1ccc(CO[C@H]2O[C@H]3CO[C@H]2[C@H]2O[C@H]23)cc1
InChIInChI=1S/C13H14O4/c1-2-4-8(5-3-1)6-15-13-12-11-10(17-11)9(16-13)7-14-12/h1-5,9-13H,6-7H2/t9-,10-,11-,12-,13-/m0/s1
InChIKeyKLNKXPSHKOMHHJ-VLJOUNFMSA-N
MW234.25 g/mol
LogP1.09
Rot. Bonds3

About (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane

(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane (PubChem CID 23351831) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane.

Molecular Properties

Compound Name(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
PubChem CID23351831
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
SMILESc1ccc(CO[C@H]2O[C@H]3CO[C@H]2[C@H]2O[C@H]23)cc1
InChIInChI=1S/C13H14O4/c1-2-4-8(5-3-1)6-15-13-12-11-10(17-11)9(16-13)7-14-12/h1-5,9-13H,6-7H2/t9-,10-,11-,12-,13-/m0/s1
InChIKeyKLNKXPSHKOMHHJ-VLJOUNFMSA-N
XLogP1.09
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane with MolForge

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Related Compounds

(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2R,4aS,6R,7R,8S,8aR)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71776412
(2S,4aR,6S,7R,8S,8aS)-2-phenyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97045413
(6S,8R,8aS)-7,8-dimethyl-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 70822984
(2R,4aS,6S,7S,8R,8aR)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 124552800
(2R,4R,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 88623037
(1S,2S,4S,6S)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 170910139
(1R,2R,4R,5S,6R)-5-phenylmethoxy-3,8,9-trioxatricyclo[4.2.1.02,4]nonane
CID 10900554
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 123547448
(1S,7S,9R)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
CID 51055799
(1S,2S,6R,7S,9R,12S)-4-methyl-12-phenyl-7-phenylmethoxy-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridec-4-ene
CID 40573607
[(2S,4aR,6R,7R,8S,8aR)-7-methylsulfonyloxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] methanesulfonate
CID 99642580

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane?
The IUPAC name of (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane (CID 23351831) is (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane.
What is the SMILES notation for (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane?
The canonical SMILES for (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane is c1ccc(CO[C@H]2O[C@H]3CO[C@H]2[C@H]2O[C@H]23)cc1.
What is the InChIKey of (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane?
The InChIKey is KLNKXPSHKOMHHJ-VLJOUNFMSA-N. The full InChI is InChI=1S/C13H14O4/c1-2-4-8(5-3-1)6-15-13-12-11-10(17-11)9(16-13)7-14-12/h1-5,9-13H,6-7H2/t9-,10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane?
(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane has a molecular weight of 234.25 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane is sourced from PubChem (CID 23351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).