(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

About (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23951763) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

Compound Name	(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
PubChem CID	23951763
Molecular Formula	C22H34N2O6
Molecular Weight	422.52 g/mol
Exact Mass	422.24
IUPAC Name	(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
SMILES	C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(C)OC12CC3C)C(C)C
InChI	InChI=1S/C22H34N2O6/c1-6-9-23(13(2)3)19(27)17-22-12-14(4)21(5,30-22)16(20(28)29)15(22)18(26)24(17)10-7-8-11-25/h6,13-17,25H,1,7-12H2,2-5H3,(H,28,29)/t14?,15-,16+,17?,21-,22?/m0/s1
InChIKey	ZWTFBAQJLPLSIS-MVRYWLJQSA-N
XLogP	1.28
TPSA	107.38 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.52
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23951763) is (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@@]3(C)OC12CC3C)C(C)C.

What is the InChIKey of (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is ZWTFBAQJLPLSIS-MVRYWLJQSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-6-9-23(13(2)3)19(27)17-22-12-14(4)21(5,30-22)16(20(28)29)15(22)18(26)24(17)10-7-8-11-25/h6,13-17,25H,1,7-12H2,2-5H3,(H,28,29)/t14?,15-,16+,17?,21-,22?/m0/s1.

What are the key properties of (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 422.52 g/mol, XLogP of 1.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23951763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).