[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate

C47H80O3 — CID 6442395

IUPAC[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17-/t38-,39-,47-/m1/s1
InChIKeyOFUHPGMOWVHNPN-QWZFGMNQSA-N
MW693.15 g/mol
LogP14.85
Rot. Bonds27

About [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 6442395) has the molecular formula C47H80O3 and a molecular weight of 693.15 g/mol. Its IUPAC name is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID6442395
Molecular FormulaC47H80O3
Molecular Weight693.15 g/mol
Exact Mass692.61
IUPAC Name[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIInChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17-/t38-,39-,47-/m1/s1
InChIKeyOFUHPGMOWVHNPN-QWZFGMNQSA-N
XLogP14.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.15
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 6442395) is [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.
What is the InChIKey of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OFUHPGMOWVHNPN-QWZFGMNQSA-N. The full InChI is InChI=1S/C47H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33-44(48)49-45-40(6)41(7)46-43(42(45)8)34-36-47(9,50-46)35-27-32-39(5)31-26-30-38(4)29-25-28-37(2)3/h14-15,17-18,37-39H,10-13,16,19-36H2,1-9H3/b15-14-,18-17-/t38-,39-,47-/m1/s1.
What are the key properties of [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 693.15 g/mol, XLogP of 14.85, 27 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 6442395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).