O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate

C22H29NO5S — CID 10409843

IUPACO-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
SMILESC[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=S)Nc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-14-9-10-17-20(2,13-24-19(29)23-15-7-5-4-6-8-15)25-18-22(17)16(14)11-12-21(3,26-18)27-28-22/h4-8,14,16-18H,9-13H2,1-3H3,(H,23,29)/t14-,16+,17?,18-,20-,21-,22-/m1/s1
InChIKeyHQWUJEWNCHCZRC-NPTYIQPSSA-N
MW419.54 g/mol
LogP4.40
Rot. Bonds3

About O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate

O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate (PubChem CID 10409843) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
PubChem CID10409843
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameO-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate
SMILESC[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=S)Nc1ccccc1
InChIInChI=1S/C22H29NO5S/c1-14-9-10-17-20(2,13-24-19(29)23-15-7-5-4-6-8-15)25-18-22(17)16(14)11-12-21(3,26-18)27-28-22/h4-8,14,16-18H,9-13H2,1-3H3,(H,23,29)/t14-,16+,17?,18-,20-,21-,22-/m1/s1
InChIKeyHQWUJEWNCHCZRC-NPTYIQPSSA-N
XLogP4.40
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate?
The IUPAC name of O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate (CID 10409843) is O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate?
The canonical SMILES for O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate is C[C@@H]1CCC2[C@]34OO[C@](C)(CC[C@@H]13)O[C@H]4O[C@]2(C)COC(=S)Nc1ccccc1.
What is the InChIKey of O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate?
The InChIKey is HQWUJEWNCHCZRC-NPTYIQPSSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-14-9-10-17-20(2,13-24-19(29)23-15-7-5-4-6-8-15)25-18-22(17)16(14)11-12-21(3,26-18)27-28-22/h4-8,14,16-18H,9-13H2,1-3H3,(H,23,29)/t14-,16+,17?,18-,20-,21-,22-/m1/s1.
What are the key properties of O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate?
O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate has a molecular weight of 419.54 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[(1R,4S,5R,9S,11R,12R)-1,5,9-trimethyl-10,13,14,15-tetraoxatetracyclo[9.3.1.04,12.08,12]pentadecan-9-yl]methyl] N-phenylcarbamothioate is sourced from PubChem (CID 10409843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).