[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C37H46O11 — CID 173478226

IUPAC[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC2COC(C)(C)O2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C37H46O11/c1-23-16-17-29(45-34(38)25-12-9-8-10-13-25)33-30(47-37(5,6)48-33)15-11-14-26-18-27(41-20-28-21-43-36(3,4)46-28)19-31(42-22-40-7)32(26)35(39)44-24(23)2/h8-14,16-19,23-24,28-30,33H,15,20-22H2,1-7H3/b14-11?,17-16-/t23-,24+,28?,29?,30+,33-/m1/s1
InChIKeyWIGYDGYGDYOODM-KZIXQTLZSA-N
MW666.76 g/mol
LogP6.10
Rot. Bonds8

About [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 173478226) has the molecular formula C37H46O11 and a molecular weight of 666.76 g/mol. Its IUPAC name is [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

Compound Name[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
PubChem CID173478226
Molecular FormulaC37H46O11
Molecular Weight666.76 g/mol
Exact Mass666.30
IUPAC Name[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
SMILESCOCOc1cc(OCC2COC(C)(C)O2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C37H46O11/c1-23-16-17-29(45-34(38)25-12-9-8-10-13-25)33-30(47-37(5,6)48-33)15-11-14-26-18-27(41-20-28-21-43-36(3,4)46-28)19-31(42-22-40-7)32(26)35(39)44-24(23)2/h8-14,16-19,23-24,28-30,33H,15,20-22H2,1-7H3/b14-11?,17-16-/t23-,24+,28?,29?,30+,33-/m1/s1
InChIKeyWIGYDGYGDYOODM-KZIXQTLZSA-N
XLogP6.10
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The IUPAC name of [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 173478226) is [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.
What is the SMILES notation for [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The canonical SMILES for [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OCC2COC(C)(C)O2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
The InChIKey is WIGYDGYGDYOODM-KZIXQTLZSA-N. The full InChI is InChI=1S/C37H46O11/c1-23-16-17-29(45-34(38)25-12-9-8-10-13-25)33-30(47-37(5,6)48-33)15-11-14-26-18-27(41-20-28-21-43-36(3,4)46-28)19-31(42-22-40-7)32(26)35(39)44-24(23)2/h8-14,16-19,23-24,28-30,33H,15,20-22H2,1-7H3/b14-11?,17-16-/t23-,24+,28?,29?,30+,33-/m1/s1.
What are the key properties of [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?
[(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 666.76 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S,11Z,13R,14S)-20-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 173478226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).