[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate

C39H53ClO11 — CID 86294844

IUPAC[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate
SMILESC[C@H]1[C@@H]([C@H](C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OC(=O)Oc2ccc(Cl)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C39H53ClO11/c1-20-7-13-28-22(3)30(43-33-38(28)26(20)15-17-36(5,46-33)48-50-38)19-31(44-35(41)42-25-11-9-24(40)10-12-25)32-23(4)29-14-8-21(2)27-16-18-37(6)47-34(45-32)39(27,29)51-49-37/h9-12,20-23,26-34H,7-8,13-19H2,1-6H3/t20-,21-,22-,23-,26+,27+,28+,29+,30-,31+,32+,33-,34-,36+,37+,38-,39-/m1/s1
InChIKeyWHMGEZBGBXJLIZ-YFKWNTITSA-N
MW733.29 g/mol
LogP8.12
Rot. Bonds5

About [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate

[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate (PubChem CID 86294844) has the molecular formula C39H53ClO11 and a molecular weight of 733.29 g/mol. Its IUPAC name is [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate.

Molecular Properties

Compound Name[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate
PubChem CID86294844
Molecular FormulaC39H53ClO11
Molecular Weight733.29 g/mol
Exact Mass732.33
IUPAC Name[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate
SMILESC[C@H]1[C@@H]([C@H](C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OC(=O)Oc2ccc(Cl)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C39H53ClO11/c1-20-7-13-28-22(3)30(43-33-38(28)26(20)15-17-36(5,46-33)48-50-38)19-31(44-35(41)42-25-11-9-24(40)10-12-25)32-23(4)29-14-8-21(2)27-16-18-37(6)47-34(45-32)39(27,29)51-49-37/h9-12,20-23,26-34H,7-8,13-19H2,1-6H3/t20-,21-,22-,23-,26+,27+,28+,29+,30-,31+,32+,33-,34-,36+,37+,38-,39-/m1/s1
InChIKeyWHMGEZBGBXJLIZ-YFKWNTITSA-N
XLogP8.12
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.29
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate?
The IUPAC name of [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate (CID 86294844) is [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate.
What is the SMILES notation for [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate?
The canonical SMILES for [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate is C[C@H]1[C@@H]([C@H](C[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)OC(=O)Oc2ccc(Cl)cc2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate?
The InChIKey is WHMGEZBGBXJLIZ-YFKWNTITSA-N. The full InChI is InChI=1S/C39H53ClO11/c1-20-7-13-28-22(3)30(43-33-38(28)26(20)15-17-36(5,46-33)48-50-38)19-31(44-35(41)42-25-11-9-24(40)10-12-25)32-23(4)29-14-8-21(2)27-16-18-37(6)47-34(45-32)39(27,29)51-49-37/h9-12,20-23,26-34H,7-8,13-19H2,1-6H3/t20-,21-,22-,23-,26+,27+,28+,29+,30-,31+,32+,33-,34-,36+,37+,38-,39-/m1/s1.
What are the key properties of [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate?
[(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate has a molecular weight of 733.29 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1,2-bis[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl] (4-chlorophenyl) carbonate is sourced from PubChem (CID 86294844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).