4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

C20H29NO4 — CID 91775495

IUPAC4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc(CCC(C)(C)O)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C20H29NO4/c1-20(2,23)10-8-13-4-6-14(7-5-13)19(22)21-17-15-9-11-25-18(15)16(17)12-24-3/h4-7,15-18,23H,8-12H2,1-3H3,(H,21,22)/t15-,16+,17+,18-/m0/s1
InChIKeyKVQPAMDKKJGHCV-MLHJIOFPSA-N
MW347.46 g/mol
LogP2.17
Rot. Bonds7

About 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide

4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (PubChem CID 91775495) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
PubChem CID91775495
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
SMILESCOC[C@@H]1[C@H](NC(=O)c2ccc(CCC(C)(C)O)cc2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C20H29NO4/c1-20(2,23)10-8-13-4-6-14(7-5-13)19(22)21-17-15-9-11-25-18(15)16(17)12-24-3/h4-7,15-18,23H,8-12H2,1-3H3,(H,21,22)/t15-,16+,17+,18-/m0/s1
InChIKeyKVQPAMDKKJGHCV-MLHJIOFPSA-N
XLogP2.17
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The IUPAC name of 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide (CID 91775495) is 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is COC[C@@H]1[C@H](NC(=O)c2ccc(CCC(C)(C)O)cc2)[C@@H]2CCO[C@H]12.
What is the InChIKey of 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
The InChIKey is KVQPAMDKKJGHCV-MLHJIOFPSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2,23)10-8-13-4-6-14(7-5-13)19(22)21-17-15-9-11-25-18(15)16(17)12-24-3/h4-7,15-18,23H,8-12H2,1-3H3,(H,21,22)/t15-,16+,17+,18-/m0/s1.
What are the key properties of 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide?
4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide has a molecular weight of 347.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbutyl)-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide is sourced from PubChem (CID 91775495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).