3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid

C33H56O13Si — CID 154468396

IUPAC3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[SiH](C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C33H56O13Si/c1-18(2)47(19(3)4)46-26-23(16-21(17-25(37)38)10-11-24(35)36)44-27-28(26)45-33(40-9)14-12-22(13-15-41-31(39)32(6,7)8)43-30(33)29(27)42-20(5)34/h18-19,21-23,26-30,47H,10-17H2,1-9H3,(H,35,36)(H,37,38)/t21?,22-,23-,26+,27-,28+,29+,30-,33?/m1/s1
InChIKeyAUIIUVJHFAFGOJ-VWLVBANLSA-N
MW688.88 g/mol
LogP4.23
Rot. Bonds16

About 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid

3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid (PubChem CID 154468396) has the molecular formula C33H56O13Si and a molecular weight of 688.88 g/mol. Its IUPAC name is 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid.

Molecular Properties

Compound Name3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
PubChem CID154468396
Molecular FormulaC33H56O13Si
Molecular Weight688.88 g/mol
Exact Mass688.35
IUPAC Name3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid
SMILESCOC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[SiH](C(C)C)C(C)C)[C@@H]1O2
InChIInChI=1S/C33H56O13Si/c1-18(2)47(19(3)4)46-26-23(16-21(17-25(37)38)10-11-24(35)36)44-27-28(26)45-33(40-9)14-12-22(13-15-41-31(39)32(6,7)8)43-30(33)29(27)42-20(5)34/h18-19,21-23,26-30,47H,10-17H2,1-9H3,(H,35,36)(H,37,38)/t21?,22-,23-,26+,27-,28+,29+,30-,33?/m1/s1
InChIKeyAUIIUVJHFAFGOJ-VWLVBANLSA-N
XLogP4.23
TPSA173.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The IUPAC name of 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid (CID 154468396) is 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid.
What is the SMILES notation for 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The canonical SMILES for 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid is COC12CC[C@H](CCOC(=O)C(C)(C)C)O[C@@H]1[C@@H](OC(C)=O)[C@@H]1O[C@H](CC(CCC(=O)O)CC(=O)O)[C@H](O[SiH](C(C)C)C(C)C)[C@@H]1O2.
What is the InChIKey of 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
The InChIKey is AUIIUVJHFAFGOJ-VWLVBANLSA-N. The full InChI is InChI=1S/C33H56O13Si/c1-18(2)47(19(3)4)46-26-23(16-21(17-25(37)38)10-11-24(35)36)44-27-28(26)45-33(40-9)14-12-22(13-15-41-31(39)32(6,7)8)43-30(33)29(27)42-20(5)34/h18-19,21-23,26-30,47H,10-17H2,1-9H3,(H,35,36)(H,37,38)/t21?,22-,23-,26+,27-,28+,29+,30-,33?/m1/s1.
What are the key properties of 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid?
3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid has a molecular weight of 688.88 g/mol, XLogP of 4.23, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S,5R,7R,8S,9R,11R)-8-acetyloxy-11-[2-(2,2-dimethylpropanoyloxy)ethyl]-4-di(propan-2-yl)silyloxy-1-methoxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]methyl]hexanedioic acid is sourced from PubChem (CID 154468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).