[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate

C35H56INO7 — CID 167061958

IUPAC[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate
SMILESCOC1CC(/C=C(C)/C=C(\C)C(OC(=O)C2CCCCN2C(=O)CC2(O)OC(C(C)C)C(CI)CC2C)C(C)C)C=CC1O
InChIInChI=1S/C35H56INO7/c1-21(2)32(24(6)15-23(5)16-26-12-13-29(38)30(18-26)42-8)43-34(40)28-11-9-10-14-37(28)31(39)19-35(41)25(7)17-27(20-36)33(44-35)22(3)4/h12-13,15-16,21-22,25-30,32-33,38,41H,9-11,14,17-20H2,1-8H3/b23-16+,24-15+
InChIKeyCFOYWCDWDRHHDA-VDYLEKFBSA-N
MW729.74 g/mol
LogP5.99
Rot. Bonds11

About [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate

[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate (PubChem CID 167061958) has the molecular formula C35H56INO7 and a molecular weight of 729.74 g/mol. Its IUPAC name is [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate
PubChem CID167061958
Molecular FormulaC35H56INO7
Molecular Weight729.74 g/mol
Exact Mass729.31
IUPAC Name[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate
SMILESCOC1CC(/C=C(C)/C=C(\C)C(OC(=O)C2CCCCN2C(=O)CC2(O)OC(C(C)C)C(CI)CC2C)C(C)C)C=CC1O
InChIInChI=1S/C35H56INO7/c1-21(2)32(24(6)15-23(5)16-26-12-13-29(38)30(18-26)42-8)43-34(40)28-11-9-10-14-37(28)31(39)19-35(41)25(7)17-27(20-36)33(44-35)22(3)4/h12-13,15-16,21-22,25-30,32-33,38,41H,9-11,14,17-20H2,1-8H3/b23-16+,24-15+
InChIKeyCFOYWCDWDRHHDA-VDYLEKFBSA-N
XLogP5.99
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate?
The IUPAC name of [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate (CID 167061958) is [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate?
The canonical SMILES for [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate is COC1CC(/C=C(C)/C=C(\C)C(OC(=O)C2CCCCN2C(=O)CC2(O)OC(C(C)C)C(CI)CC2C)C(C)C)C=CC1O.
What is the InChIKey of [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate?
The InChIKey is CFOYWCDWDRHHDA-VDYLEKFBSA-N. The full InChI is InChI=1S/C35H56INO7/c1-21(2)32(24(6)15-23(5)16-26-12-13-29(38)30(18-26)42-8)43-34(40)28-11-9-10-14-37(28)31(39)19-35(41)25(7)17-27(20-36)33(44-35)22(3)4/h12-13,15-16,21-22,25-30,32-33,38,41H,9-11,14,17-20H2,1-8H3/b23-16+,24-15+.
What are the key properties of [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate?
[(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate has a molecular weight of 729.74 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6E)-7-(4-hydroxy-5-methoxycyclohex-2-en-1-yl)-2,4,6-trimethylhepta-4,6-dien-3-yl] 1-[2-[2-hydroxy-5-(iodomethyl)-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate is sourced from PubChem (CID 167061958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).