3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate

C20H31NO5 — CID 90758811

IUPAC3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate
SMILESCC(=O)OCC=C(C)C1NC(=O)CCCCCC(OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C20H31NO5/c1-14-10-11-18(26-17(4)23)8-6-5-7-9-19(24)21-20(14)15(2)12-13-25-16(3)22/h10-12,14,18,20H,5-9,13H2,1-4H3,(H,21,24)/t14-,18?,20?/m0/s1
InChIKeyYCKMRVZRQFEXHE-KLOIUYPJSA-N
MW365.47 g/mol
LogP3.07
Rot. Bonds4

About 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate

3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate (PubChem CID 90758811) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate.

Molecular Properties

Compound Name3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate
PubChem CID90758811
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate
SMILESCC(=O)OCC=C(C)C1NC(=O)CCCCCC(OC(C)=O)C=C[C@@H]1C
InChIInChI=1S/C20H31NO5/c1-14-10-11-18(26-17(4)23)8-6-5-7-9-19(24)21-20(14)15(2)12-13-25-16(3)22/h10-12,14,18,20H,5-9,13H2,1-4H3,(H,21,24)/t14-,18?,20?/m0/s1
InChIKeyYCKMRVZRQFEXHE-KLOIUYPJSA-N
XLogP3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-methyl-2-octyl-5-oxo-N-prop-2-enyl-2H-furan-3-carboxamide
CID 9994549
(3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-N-propyl-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxamide
CID 24944964
ethyl (4R)-2,6-dimethyl-4-(octanoylamino)hept-2-enoate
CID 53697629
ethyl 2-[[(1R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-2-en-1-yl]methyl]prop-2-enoate
CID 54383796
Ethyl 2,6-dimethyl-4-(octanoylamino)hept-2-enoate
CID 57130271
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoylamino]heptadecanedioate
CID 58070068
bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
CID 58070111
[(3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297724
[(2S,3S,4E)-3-methyl-12-oxo-2-[(E)-pent-2-en-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297728
[(2S,3S,4E)-1,3-dimethyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297740
[(2S,3S,4E)-2-[(2E,4E,6S)-7-[(2S,3R)-3-[(2R,3S)-3-hydroxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3-methyl-12-oxo-1-azacyclododec-4-en-6-yl] acetate
CID 58297742
[(2S,3S,4E)-3-methyl-12-oxo-2-[(2E)-penta-2,4-dien-2-yl]-1-azacyclododec-4-en-6-yl] acetate
CID 58297745

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate?
The IUPAC name of 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate (CID 90758811) is 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate.
What is the SMILES notation for 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate?
The canonical SMILES for 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate is CC(=O)OCC=C(C)C1NC(=O)CCCCCC(OC(C)=O)C=C[C@@H]1C.
What is the InChIKey of 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate?
The InChIKey is YCKMRVZRQFEXHE-KLOIUYPJSA-N. The full InChI is InChI=1S/C20H31NO5/c1-14-10-11-18(26-17(4)23)8-6-5-7-9-19(24)21-20(14)15(2)12-13-25-16(3)22/h10-12,14,18,20H,5-9,13H2,1-4H3,(H,21,24)/t14-,18?,20?/m0/s1.
What are the key properties of 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate?
3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate has a molecular weight of 365.47 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl acetate is sourced from PubChem (CID 90758811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).