[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate

C29H43NO5 — CID 88661234

IUPAC[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)NOC(=O)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C29H43NO5/c1-4-5-6-13-20-33-21-24-23(25-17-18-26(24)34-25)16-11-8-12-19-29(2,3)28(32)30-35-27(31)22-14-9-7-10-15-22/h7-11,14-15,23-26H,4-6,12-13,16-21H2,1-3H3,(H,30,32)/b11-8-/t23-,24+,25-,26+/m0/s1
InChIKeyVZRXZJVFKCNQIL-NKZHBVDOSA-N
MW485.67 g/mol
LogP6.02
Rot. Bonds14

About [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate

[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate (PubChem CID 88661234) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate.

Molecular Properties

Compound Name[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
PubChem CID88661234
Molecular FormulaC29H43NO5
Molecular Weight485.67 g/mol
Exact Mass485.31
IUPAC Name[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate
SMILESCCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)NOC(=O)c2ccccc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C29H43NO5/c1-4-5-6-13-20-33-21-24-23(25-17-18-26(24)34-25)16-11-8-12-19-29(2,3)28(32)30-35-27(31)22-14-9-7-10-15-22/h7-11,14-15,23-26H,4-6,12-13,16-21H2,1-3H3,(H,30,32)/b11-8-/t23-,24+,25-,26+/m0/s1
InChIKeyVZRXZJVFKCNQIL-NKZHBVDOSA-N
XLogP6.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-(4-hydroxyphenyl)-2,2-dimethylhept-5-enamide
CID 70432090
(Z)-7-[(1S,2S,3R,4R)-3-(2-hexoxyethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 88661269
(Z)-7-[(1S,2R,3R,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70454420
(2R)-7-[(1R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2-methylhept-5-enoic acid
CID 57117528
4-[(Z)-5-[(1R,2R,3R,4S)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]pent-3-enoxy]naphthalen-1-ol
CID 70432031
(1S,2S,3S,4R)-2-(6,6-dimethyl-7-nitroso-7-propoxyhept-2-enyl)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 54243285
(1S,2R,4R)-2-(hexoxymethyl)-3-[5-[(2S)-oxan-2-yl]oxypent-2-enyl]-7-oxabicyclo[2.2.1]heptane
CID 54523522
7-[(1S,2S,3R,4R)-3-(2-hexylsulfanylethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-N-hydroxy-2,2-dimethylhept-5-enamide
CID 54531478
(1S,2S,3S,4R)-2-[7-[(4-fluorophenyl)methoxy]-6,6-dimethyl-7-nitrosohept-2-enyl]-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptane
CID 57166012
7-[(1R,2R,3S,4S)-3-(4-hexoxybutyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-en-1-ol
CID 54288167
N-hydroxy-N,2,2-trimethyl-7-[(1S,2S,3R,4R)-3-(octylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 54203425
(Z)-N-hydroxy-2,2-dimethyl-7-[(1S,2S,3R,4R)-3-(8-phenyloct-5-ynylsulfanylmethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enamide
CID 88661966

Frequently Asked Questions

What is the IUPAC name of [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate?
The IUPAC name of [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate (CID 88661234) is [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate.
What is the SMILES notation for [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate?
The canonical SMILES for [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate is CCCCCCOC[C@@H]1[C@H](C/C=C\CCC(C)(C)C(=O)NOC(=O)c2ccccc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate?
The InChIKey is VZRXZJVFKCNQIL-NKZHBVDOSA-N. The full InChI is InChI=1S/C29H43NO5/c1-4-5-6-13-20-33-21-24-23(25-17-18-26(24)34-25)16-11-8-12-19-29(2,3)28(32)30-35-27(31)22-14-9-7-10-15-22/h7-11,14-15,23-26H,4-6,12-13,16-21H2,1-3H3,(H,30,32)/b11-8-/t23-,24+,25-,26+/m0/s1.
What are the key properties of [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate?
[[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate has a molecular weight of 485.67 g/mol, XLogP of 6.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-7-[(1S,2S,3S,4R)-3-(hexoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]-2,2-dimethylhept-5-enoyl]amino] benzoate is sourced from PubChem (CID 88661234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).