[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate

C29H45NO8 — CID 166735786

IUPAC[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate
SMILESCCC1CCC(C)C(=O)C(O)(C(=O)N2CCCCC2C(=O)OC(/C=C/C2=CC(OC)C(O)CC2)C(C)C)O1
InChIInChI=1S/C29H45NO8/c1-6-21-13-10-19(4)26(32)29(35,38-21)28(34)30-16-8-7-9-22(30)27(33)37-24(18(2)3)15-12-20-11-14-23(31)25(17-20)36-5/h12,15,17-19,21-25,31,35H,6-11,13-14,16H2,1-5H3/b15-12+
InChIKeyQULZHERHNDLGCS-NTCAYCPXSA-N
MW535.68 g/mol
LogP3.07
Rot. Bonds8

About [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate

[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate (PubChem CID 166735786) has the molecular formula C29H45NO8 and a molecular weight of 535.68 g/mol. Its IUPAC name is [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate
PubChem CID166735786
Molecular FormulaC29H45NO8
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate
SMILESCCC1CCC(C)C(=O)C(O)(C(=O)N2CCCCC2C(=O)OC(/C=C/C2=CC(OC)C(O)CC2)C(C)C)O1
InChIInChI=1S/C29H45NO8/c1-6-21-13-10-19(4)26(32)29(35,38-21)28(34)30-16-8-7-9-22(30)27(33)37-24(18(2)3)15-12-20-11-14-23(31)25(17-20)36-5/h12,15,17-19,21-25,31,35H,6-11,13-14,16H2,1-5H3/b15-12+
InChIKeyQULZHERHNDLGCS-NTCAYCPXSA-N
XLogP3.07
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate (CID 166735786) is [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate is CCC1CCC(C)C(=O)C(O)(C(=O)N2CCCCC2C(=O)OC(/C=C/C2=CC(OC)C(O)CC2)C(C)C)O1.
What is the InChIKey of [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is QULZHERHNDLGCS-NTCAYCPXSA-N. The full InChI is InChI=1S/C29H45NO8/c1-6-21-13-10-19(4)26(32)29(35,38-21)28(34)30-16-8-7-9-22(30)27(33)37-24(18(2)3)15-12-20-11-14-23(31)25(17-20)36-5/h12,15,17-19,21-25,31,35H,6-11,13-14,16H2,1-5H3/b15-12+.
What are the key properties of [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate?
[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 535.68 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 166735786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).