[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate

C33H57NO3 — CID 11376297

IUPAC[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CN(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C33H57NO3/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-20-33(8)21-19-29-28(7)31(36-30(35)22-34(9)10)26(5)27(6)32(29)37-33/h23-25H,11-22H2,1-10H3/t24-,25-,33+/m1/s1
InChIKeyJHWHRMSIWNAOQI-PHLCOOFXSA-N
MW515.82 g/mol
LogP8.60
Rot. Bonds15

About [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate

[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate (PubChem CID 11376297) has the molecular formula C33H57NO3 and a molecular weight of 515.82 g/mol. Its IUPAC name is [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
PubChem CID11376297
Molecular FormulaC33H57NO3
Molecular Weight515.82 g/mol
Exact Mass515.43
IUPAC Name[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate
SMILESCc1c(C)c2c(c(C)c1OC(=O)CN(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C33H57NO3/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-20-33(8)21-19-29-28(7)31(36-30(35)22-34(9)10)26(5)27(6)32(29)37-33/h23-25H,11-22H2,1-10H3/t24-,25-,33+/m1/s1
InChIKeyJHWHRMSIWNAOQI-PHLCOOFXSA-N
XLogP8.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.82
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate (CID 11376297) is [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate is Cc1c(C)c2c(c(C)c1OC(=O)CN(C)C)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?
The InChIKey is JHWHRMSIWNAOQI-PHLCOOFXSA-N. The full InChI is InChI=1S/C33H57NO3/c1-23(2)14-11-15-24(3)16-12-17-25(4)18-13-20-33(8)21-19-29-28(7)31(36-30(35)22-34(9)10)26(5)27(6)32(29)37-33/h23-25H,11-22H2,1-10H3/t24-,25-,33+/m1/s1.
What are the key properties of [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate?
[(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate has a molecular weight of 515.82 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 11376297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).