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

C33H48O11 — CID 122545149

IUPAC2-[(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
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C33H48O11/c1-20(18-39-21(2)34)17-25-26(40-19-23-11-9-8-10-12-23)28-27(43-25)29(41-22(3)35)30-33(37-7,44-28)15-13-24(42-30)14-16-38-31(36)32(4,5)6/h8-12,20,24-30H,13-19H2,1-7H3/t20-,24-,25-,26+,27-,28+,29+,30-,33?/m1/s1
InChIKeyFYEWICYNFWHQCH-TXRGRADXSA-N
MW620.74 g/mol
LogP4.13
Rot. Bonds12

About 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

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 (PubChem CID 122545149) has the molecular formula C33H48O11 and a molecular weight of 620.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID122545149
Molecular FormulaC33H48O11
Molecular Weight620.74 g/mol
Exact Mass620.32
IUPAC Name2-[(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
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2
InChIInChI=1S/C33H48O11/c1-20(18-39-21(2)34)17-25-26(40-19-23-11-9-8-10-12-23)28-27(43-25)29(41-22(3)35)30-33(37-7,44-28)15-13-24(42-30)14-16-38-31(36)32(4,5)6/h8-12,20,24-30H,13-19H2,1-7H3/t20-,24-,25-,26+,27-,28+,29+,30-,33?/m1/s1
InChIKeyFYEWICYNFWHQCH-TXRGRADXSA-N
XLogP4.13
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.74
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 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 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-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
[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
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
2-[(3S,4R,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl acetate
CID 102328754
[(3R,6R)-6-(2,3-dihydroxypropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 134838937
[(2R,3aR,5R,6R,7R,7aR)-6-acetyloxy-2-methyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 165344470
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3S,4R,5S,6R)-3-acetyloxy-5-azido-4-(2,2-dimethylpropanoyloxy)-6-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10940114
[(1R,2R,3S,4R,5R)-4-acetyloxy-3-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 14033686
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](C[C@@H](C)COC(C)=O)[C@H](OCc3ccccc3)[C@@H]1O2.
What is the InChIKey of 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?
The InChIKey is FYEWICYNFWHQCH-TXRGRADXSA-N. The full InChI is InChI=1S/C33H48O11/c1-20(18-39-21(2)34)17-25-26(40-19-23-11-9-8-10-12-23)28-27(43-25)29(41-22(3)35)30-33(37-7,44-28)15-13-24(42-30)14-16-38-31(36)32(4,5)6/h8-12,20,24-30H,13-19H2,1-7H3/t20-,24-,25-,26+,27-,28+,29+,30-,33?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 620.74 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122545149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).