(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

C39H57NO4 — CID 71569106

IUPAC(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILESCOc1ccc(CCNCc2c(O)c(C)c(C)c3c2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)cc1OC
InChIInChI=1S/C39H57NO4/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-22-39(7)23-20-33-34(37(41)30(5)31(6)38(33)44-39)26-40-24-21-32-18-19-35(42-8)36(25-32)43-9/h13,15,17-19,25,40-41H,10-12,14,16,20-24,26H2,1-9H3/b28-15+,29-17+/t39-/m1/s1
InChIKeyLCOUPPMJEXLIIX-XURTUQHWSA-N
MW603.89 g/mol
LogP9.64
Rot. Bonds16

About (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol (PubChem CID 71569106) has the molecular formula C39H57NO4 and a molecular weight of 603.89 g/mol. Its IUPAC name is (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol.

Molecular Properties

Compound Name(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
PubChem CID71569106
Molecular FormulaC39H57NO4
Molecular Weight603.89 g/mol
Exact Mass603.43
IUPAC Name(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILESCOc1ccc(CCNCc2c(O)c(C)c(C)c3c2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)cc1OC
InChIInChI=1S/C39H57NO4/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-22-39(7)23-20-33-34(37(41)30(5)31(6)38(33)44-39)26-40-24-21-32-18-19-35(42-8)36(25-32)43-9/h13,15,17-19,25,40-41H,10-12,14,16,20-24,26H2,1-9H3/b28-15+,29-17+/t39-/m1/s1
InChIKeyLCOUPPMJEXLIIX-XURTUQHWSA-N
XLogP9.64
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.89
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The IUPAC name of (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol (CID 71569106) is (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol.
What is the SMILES notation for (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The canonical SMILES for (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol is COc1ccc(CCNCc2c(O)c(C)c(C)c3c2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)cc1OC.
What is the InChIKey of (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
The InChIKey is LCOUPPMJEXLIIX-XURTUQHWSA-N. The full InChI is InChI=1S/C39H57NO4/c1-27(2)13-10-14-28(3)15-11-16-29(4)17-12-22-39(7)23-20-33-34(37(41)30(5)31(6)38(33)44-39)26-40-24-21-32-18-19-35(42-8)36(25-32)43-9/h13,15,17-19,25,40-41H,10-12,14,16,20-24,26H2,1-9H3/b28-15+,29-17+/t39-/m1/s1.
What are the key properties of (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol?
(2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol has a molecular weight of 603.89 g/mol, XLogP of 9.64, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol is sourced from PubChem (CID 71569106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).