[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate

C36H61NO3S2 — CID 10290089

IUPAC[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate
SMILESCc1c(C)c2c(c(C)c1OC(=O)NCCC[C@@H]1CCSS1)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H61NO3S2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-21-36(8)22-19-32-30(7)33(28(5)29(6)34(32)40-36)39-35(38)37-23-12-18-31-20-24-41-42-31/h25-27,31H,9-24H2,1-8H3,(H,37,38)/t26?,27?,31-,36-/m1/s1
InChIKeyYCBISNQGSVVTBY-ACSIXMMRSA-N
MW620.02 g/mol
LogP11.16
Rot. Bonds17

About [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate

[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate (PubChem CID 10290089) has the molecular formula C36H61NO3S2 and a molecular weight of 620.02 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate
PubChem CID10290089
Molecular FormulaC36H61NO3S2
Molecular Weight620.02 g/mol
Exact Mass619.41
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate
SMILESCc1c(C)c2c(c(C)c1OC(=O)NCCC[C@@H]1CCSS1)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C36H61NO3S2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-21-36(8)22-19-32-30(7)33(28(5)29(6)34(32)40-36)39-35(38)37-23-12-18-31-20-24-41-42-31/h25-27,31H,9-24H2,1-8H3,(H,37,38)/t26?,27?,31-,36-/m1/s1
InChIKeyYCBISNQGSVVTBY-ACSIXMMRSA-N
XLogP11.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.02
LogP ≤ 511.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate (CID 10290089) is [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate is Cc1c(C)c2c(c(C)c1OC(=O)NCCC[C@@H]1CCSS1)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate?
The InChIKey is YCBISNQGSVVTBY-ACSIXMMRSA-N. The full InChI is InChI=1S/C36H61NO3S2/c1-25(2)13-9-14-26(3)15-10-16-27(4)17-11-21-36(8)22-19-32-30(7)33(28(5)29(6)34(32)40-36)39-35(38)37-23-12-18-31-20-24-41-42-31/h25-27,31H,9-24H2,1-8H3,(H,37,38)/t26?,27?,31-,36-/m1/s1.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate?
[(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate has a molecular weight of 620.02 g/mol, XLogP of 11.16, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] N-[3-[(3R)-dithiolan-3-yl]propyl]carbamate is sourced from PubChem (CID 10290089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).