(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane

C14H16O5 — CID 11076308

IUPAC(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12+,13?,14+/m1/s1
InChIKeyHQTCRHINASMQOA-XRMWQQSCSA-N
MW264.28 g/mol
LogP1.24
Rot. Bonds2

About (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane

(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane (PubChem CID 11076308) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane.

Molecular Properties

Compound Name(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
PubChem CID11076308
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
SMILESCO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@H]12
InChIInChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12+,13?,14+/m1/s1
InChIKeyHQTCRHINASMQOA-XRMWQQSCSA-N
XLogP1.24
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane with MolForge

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Related Compounds

(1S,2S,4R,6S,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908856
(1S,2S,4S,6R,7R,9R,12S)-7-methoxy-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
CID 124908858
(1R,2S,6R,7R,9R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecan-4-one
CID 102519122
(2S,4aR,6R,7R,8S,8aS)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 92843937
(1R,2S,6R,7R,9R,12R)-7-methoxy-12-phenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane-4-thione
CID 10592056
(1S,2S,4R,7R,9S,10R,12R,13R)-9,12,13-trimethoxy-12,13-dimethyl-4-phenyl-3,5,8,11,14-pentaoxatricyclo[8.4.0.02,7]tetradecane
CID 132917532
(2R,4aR,6S,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10468969
(2R,4aR,6S,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 643246
(2R,4aR,6R,7S,8S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 906007
(2S,4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 86316912
(4aR,6R,7R,8R,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 44721508
(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diamine
CID 122228524

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane?
The IUPAC name of (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane (CID 11076308) is (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane.
What is the SMILES notation for (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane?
The canonical SMILES for (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane?
The InChIKey is HQTCRHINASMQOA-XRMWQQSCSA-N. The full InChI is InChI=1S/C14H16O5/c1-15-14-12-11(18-12)10-9(17-14)7-16-13(19-10)8-5-3-2-4-6-8/h2-6,9-14H,7H2,1H3/t9-,10-,11+,12+,13?,14+/m1/s1.
What are the key properties of (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane?
(1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane has a molecular weight of 264.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,7R)-5-methoxy-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane is sourced from PubChem (CID 11076308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).