(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol

C33H38O7 — CID 10697842

IUPAC(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol
SMILESOCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C33H38O7/c34-20-18-25-16-17-27-30(38-25)29(36)32-31(40-27)28(35)26(39-32)19-21-37-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-32,34-36H,16-21H2/t25-,26-,27+,28+,29+,30+,31+,32+/m1/s1
InChIKeyBJMBDPVHSNSQKS-CSZISEPCSA-N
MW546.66 g/mol
LogP3.57
Rot. Bonds9

About (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol

(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol (PubChem CID 10697842) has the molecular formula C33H38O7 and a molecular weight of 546.66 g/mol. Its IUPAC name is (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol.

Molecular Properties

Compound Name(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol
PubChem CID10697842
Molecular FormulaC33H38O7
Molecular Weight546.66 g/mol
Exact Mass546.26
IUPAC Name(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol
SMILESOCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1
InChIInChI=1S/C33H38O7/c34-20-18-25-16-17-27-30(38-25)29(36)32-31(40-27)28(35)26(39-32)19-21-37-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-32,34-36H,16-21H2/t25-,26-,27+,28+,29+,30+,31+,32+/m1/s1
InChIKeyBJMBDPVHSNSQKS-CSZISEPCSA-N
XLogP3.57
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol?
The IUPAC name of (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol (CID 10697842) is (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol.
What is the SMILES notation for (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol?
The canonical SMILES for (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol is OCC[C@H]1CC[C@@H]2O[C@H]3[C@@H](O)[C@@H](CCOC(c4ccccc4)(c4ccccc4)c4ccccc4)O[C@H]3[C@@H](O)[C@H]2O1.
What is the InChIKey of (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol?
The InChIKey is BJMBDPVHSNSQKS-CSZISEPCSA-N. The full InChI is InChI=1S/C33H38O7/c34-20-18-25-16-17-27-30(38-25)29(36)32-31(40-27)28(35)26(39-32)19-21-37-33(22-10-4-1-5-11-22,23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,25-32,34-36H,16-21H2/t25-,26-,27+,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol?
(1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol has a molecular weight of 546.66 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,7S,8S,9R,11R)-11-(2-hydroxyethyl)-5-(2-trityloxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-4,8-diol is sourced from PubChem (CID 10697842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).