[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate

C27H38O11 — CID 123748642

IUPAC[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate
SMILESCOC12CCC(CCO)OC1C(O)C1OC(CC(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C1O2
InChIInChI=1S/C27H38O11/c1-16(29)33-15-20(35-17(2)30)13-21-23(34-14-18-7-5-4-6-8-18)25-24(37-21)22(31)26-27(32-3,38-25)11-9-19(36-26)10-12-28/h4-8,19-26,28,31H,9-15H2,1-3H3
InChIKeyBYVZDGUDFGEPCT-UHFFFAOYSA-N
MW538.59 g/mol
LogP1.26
Rot. Bonds11

About [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate

[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate (PubChem CID 123748642) has the molecular formula C27H38O11 and a molecular weight of 538.59 g/mol. Its IUPAC name is [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate
PubChem CID123748642
Molecular FormulaC27H38O11
Molecular Weight538.59 g/mol
Exact Mass538.24
IUPAC Name[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate
SMILESCOC12CCC(CCO)OC1C(O)C1OC(CC(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C1O2
InChIInChI=1S/C27H38O11/c1-16(29)33-15-20(35-17(2)30)13-21-23(34-14-18-7-5-4-6-8-18)25-24(37-21)22(31)26-27(32-3,38-25)11-9-19(36-26)10-12-28/h4-8,19-26,28,31H,9-15H2,1-3H3
InChIKeyBYVZDGUDFGEPCT-UHFFFAOYSA-N
XLogP1.26
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate with MolForge

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Related Compounds

[(2R)-3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-methylpropyl] acetate
CID 122545148
2-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-5-[(2R)-3-acetyloxy-2-methylpropyl]-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]ethyl 2,2-dimethylpropanoate
CID 122545149
[3-[(3S,4S,5R,7R,8S,9R,11R)-8-acetyloxy-4-butoxy-11-(2-hydroxyethyl)-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-2-hydroxypropyl] acetate
CID 122546461
[2-acetyloxy-3-[(2R,3S,4R,5R)-5-[2-acetyloxy-2-[(6R)-6-acetyloxy-5-oxo-2H-pyran-6-yl]ethyl]-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxyoxolan-2-yl]propyl] acetate
CID 175890253
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
[2-acetyloxy-3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]pent-4-enyl] acetate
CID 23244417
[(2S,4S,5R)-2-acetyloxy-6-carbamoyl-5-hydroxy-4-phenylmethoxyoxan-3-yl] acetate
CID 146027580
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate?
The IUPAC name of [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate (CID 123748642) is [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate is COC12CCC(CCO)OC1C(O)C1OC(CC(COC(C)=O)OC(C)=O)C(OCc3ccccc3)C1O2.
What is the InChIKey of [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate?
The InChIKey is BYVZDGUDFGEPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O11/c1-16(29)33-15-20(35-17(2)30)13-21-23(34-14-18-7-5-4-6-8-18)25-24(37-21)22(31)26-27(32-3,38-25)11-9-19(36-26)10-12-28/h4-8,19-26,28,31H,9-15H2,1-3H3.
What are the key properties of [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate?
[2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate has a molecular weight of 538.59 g/mol, XLogP of 1.26, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[8-hydroxy-11-(2-hydroxyethyl)-1-methoxy-4-phenylmethoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]propyl] acetate is sourced from PubChem (CID 123748642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).