(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

C20H27NO5 — CID 72839913

IUPAC(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCOCCCCCC(=O)N1C[C@H]2COc3ccccc3C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27NO5/c1-25-10-6-2-3-9-18(22)21-12-16-13-26-17-8-5-4-7-15(17)11-20(16,14-21)19(23)24/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyUAERTKRTWNAITQ-OXJNMPFZSA-N
MW361.44 g/mol
LogP2.36
Rot. Bonds7

About (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid

(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (PubChem CID 72839913) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.

Molecular Properties

Compound Name(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
PubChem CID72839913
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid
SMILESCOCCCCCC(=O)N1C[C@H]2COc3ccccc3C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27NO5/c1-25-10-6-2-3-9-18(22)21-12-16-13-26-17-8-5-4-7-15(17)11-20(16,14-21)19(23)24/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,23,24)/t16-,20+/m0/s1
InChIKeyUAERTKRTWNAITQ-OXJNMPFZSA-N
XLogP2.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The IUPAC name of (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid (CID 72839913) is (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid.
What is the SMILES notation for (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The canonical SMILES for (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is COCCCCCC(=O)N1C[C@H]2COc3ccccc3C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
The InChIKey is UAERTKRTWNAITQ-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H27NO5/c1-25-10-6-2-3-9-18(22)21-12-16-13-26-17-8-5-4-7-15(17)11-20(16,14-21)19(23)24/h4-5,7-8,16H,2-3,6,9-14H2,1H3,(H,23,24)/t16-,20+/m0/s1.
What are the key properties of (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid?
(3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aS)-2-(6-methoxyhexanoyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a-carboxylic acid is sourced from PubChem (CID 72839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).