[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate

C26H28O6 — CID 10574935

IUPAC[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C26H28O6/c1-17(27)31-21-12-20-15-30-26-23(20)24(21)25(29-14-19-10-6-3-7-11-19)22(32-26)16-28-13-18-8-4-2-5-9-18/h2-12,21-26H,13-16H2,1H3/t21-,22+,23+,24-,25+,26-/m0/s1
InChIKeyQOCIOZRTIGKVMR-FXSNZCSTSA-N
MW436.50 g/mol
LogP3.65
Rot. Bonds8

About [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate

[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate (PubChem CID 10574935) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate
PubChem CID10574935
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate
SMILESCC(=O)O[C@H]1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23
InChIInChI=1S/C26H28O6/c1-17(27)31-21-12-20-15-30-26-23(20)24(21)25(29-14-19-10-6-3-7-11-19)22(32-26)16-28-13-18-8-4-2-5-9-18/h2-12,21-26H,13-16H2,1H3/t21-,22+,23+,24-,25+,26-/m0/s1
InChIKeyQOCIOZRTIGKVMR-FXSNZCSTSA-N
XLogP3.65
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate with MolForge

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Related Compounds

[(2R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 91180261
[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl] acetate
CID 11081066
(1S,7S,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-one
CID 11794846
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
[(2R,3S,4S,5S,6R)-3-fluoro-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 25228408
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanyloxan-3-yl] acetate
CID 54577279

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate?
The IUPAC name of [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate (CID 10574935) is [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate.
What is the SMILES notation for [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate?
The canonical SMILES for [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate is CC(=O)O[C@H]1C=C2CO[C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@@H]1[C@@H]23.
What is the InChIKey of [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate?
The InChIKey is QOCIOZRTIGKVMR-FXSNZCSTSA-N. The full InChI is InChI=1S/C26H28O6/c1-17(27)31-21-12-20-15-30-26-23(20)24(21)25(29-14-19-10-6-3-7-11-19)22(32-26)16-28-13-18-8-4-2-5-9-18/h2-12,21-26H,13-16H2,1H3/t21-,22+,23+,24-,25+,26-/m0/s1.
What are the key properties of [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate?
[(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate has a molecular weight of 436.50 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8S,9R,11S)-8-phenylmethoxy-9-(phenylmethoxymethyl)-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-6-yl] acetate is sourced from PubChem (CID 10574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).