[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate

C29H38N2O7 — CID 69036513

IUPAC[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1ccccc1NCC1=C(c2ccc(OC(=O)N3CCOCC3)cc2OC)C(O)C(C)(C)CC1(C)O
InChIInChI=1S/C29H38N2O7/c1-28(2)18-29(3,34)21(17-30-22-8-6-7-9-23(22)35-4)25(26(28)32)20-11-10-19(16-24(20)36-5)38-27(33)31-12-14-37-15-13-31/h6-11,16,26,30,32,34H,12-15,17-18H2,1-5H3
InChIKeyPQEIXZUVTKJCGX-UHFFFAOYSA-N
MW526.63 g/mol
LogP3.94
Rot. Bonds7

About [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate

[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 69036513) has the molecular formula C29H38N2O7 and a molecular weight of 526.63 g/mol. Its IUPAC name is [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate
PubChem CID69036513
Molecular FormulaC29H38N2O7
Molecular Weight526.63 g/mol
Exact Mass526.27
IUPAC Name[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1ccccc1NCC1=C(c2ccc(OC(=O)N3CCOCC3)cc2OC)C(O)C(C)(C)CC1(C)O
InChIInChI=1S/C29H38N2O7/c1-28(2)18-29(3,34)21(17-30-22-8-6-7-9-23(22)35-4)25(26(28)32)20-11-10-19(16-24(20)36-5)38-27(33)31-12-14-37-15-13-31/h6-11,16,26,30,32,34H,12-15,17-18H2,1-5H3
InChIKeyPQEIXZUVTKJCGX-UHFFFAOYSA-N
XLogP3.94
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate (CID 69036513) is [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate is COc1ccccc1NCC1=C(c2ccc(OC(=O)N3CCOCC3)cc2OC)C(O)C(C)(C)CC1(C)O.
What is the InChIKey of [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is PQEIXZUVTKJCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7/c1-28(2)18-29(3,34)21(17-30-22-8-6-7-9-23(22)35-4)25(26(28)32)20-11-10-19(16-24(20)36-5)38-27(33)31-12-14-37-15-13-31/h6-11,16,26,30,32,34H,12-15,17-18H2,1-5H3.
What are the key properties of [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate?
[4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 526.63 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,6-dihydroxy-2-[(2-methoxyanilino)methyl]-3,5,5-trimethylcyclohexen-1-yl]-3-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 69036513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).