(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

C21H31NO4 — CID 143558549

IUPAC(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCCCC(C)[C@H]1OC[C@@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@H]1CCO[C@]12C
InChIInChI=1S/C21H31NO4/c1-4-8-14(2)19-22-18(24)16-11-12-26-20(16,3)21(22,13-25-19)17(23)15-9-6-5-7-10-15/h6,9,14-16,19H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,19-,20-,21+/m1/s1
InChIKeyMWXMLPBVCTVSLP-BKGCGOFNSA-N
MW361.48 g/mol
LogP3.08
Rot. Bonds5

About (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one

(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (PubChem CID 143558549) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.

Molecular Properties

Compound Name(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
PubChem CID143558549
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one
SMILESCCCC(C)[C@H]1OC[C@@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@H]1CCO[C@]12C
InChIInChI=1S/C21H31NO4/c1-4-8-14(2)19-22-18(24)16-11-12-26-20(16,3)21(22,13-25-19)17(23)15-9-6-5-7-10-15/h6,9,14-16,19H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,19-,20-,21+/m1/s1
InChIKeyMWXMLPBVCTVSLP-BKGCGOFNSA-N
XLogP3.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The IUPAC name of (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one (CID 143558549) is (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one.
What is the SMILES notation for (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The canonical SMILES for (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is CCCC(C)[C@H]1OC[C@@]2(C(=O)[C@@H]3C=CCCC3)N1C(=O)[C@H]1CCO[C@]12C.
What is the InChIKey of (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
The InChIKey is MWXMLPBVCTVSLP-BKGCGOFNSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-8-14(2)19-22-18(24)16-11-12-26-20(16,3)21(22,13-25-19)17(23)15-9-6-5-7-10-15/h6,9,14-16,19H,4-5,7-8,10-13H2,1-3H3/t14?,15-,16-,19-,20-,21+/m1/s1.
What are the key properties of (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one?
(1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one has a molecular weight of 361.48 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R)-1-[(1S)-cyclohex-2-ene-1-carbonyl]-2-methyl-9-pentan-2-yl-3,10-dioxa-8-azatricyclo[6.3.0.02,6]undecan-7-one is sourced from PubChem (CID 143558549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).