acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

C30H34ClNO6 — CID 163671778

IUPACacetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
SMILESC=C[C@H](OC(C)=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(=O)OC(C)=O)cc21
InChIInChI=1S/C30H34ClNO6/c1-4-28(37-19(2)33)26-12-9-24(26)18-32-17-23-8-11-25(31)15-21(23)7-5-6-14-36-29-13-10-22(16-27(29)32)30(35)38-20(3)34/h4,8,10-11,13,15-16,24,26,28H,1,5-7,9,12,14,17-18H2,2-3H3/t24-,26+,28-/m0/s1
InChIKeyJDEMOPODWUKBTR-YIOBJHAYSA-N
MW540.06 g/mol
LogP5.91
Rot. Bonds6

About acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate

acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (PubChem CID 163671778) has the molecular formula C30H34ClNO6 and a molecular weight of 540.06 g/mol. Its IUPAC name is acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.

Molecular Properties

Compound Nameacetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
PubChem CID163671778
Molecular FormulaC30H34ClNO6
Molecular Weight540.06 g/mol
Exact Mass539.21
IUPAC Nameacetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
SMILESC=C[C@H](OC(C)=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(=O)OC(C)=O)cc21
InChIInChI=1S/C30H34ClNO6/c1-4-28(37-19(2)33)26-12-9-24(26)18-32-17-23-8-11-25(31)15-21(23)7-5-6-14-36-29-13-10-22(16-27(29)32)30(35)38-20(3)34/h4,8,10-11,13,15-16,24,26,28H,1,5-7,9,12,14,17-18H2,2-3H3/t24-,26+,28-/m0/s1
InChIKeyJDEMOPODWUKBTR-YIOBJHAYSA-N
XLogP5.91
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-2-[[(1R,2S)-2-prop-2-enylcyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 149085769
7-chloro-2-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]-N-[[(2R,3S)-3-methylhex-5-en-2-yl]-oxo-(propanoylamino)-λ6-sulfanylidene]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxamide
CID 174105457
[(2S)-2-[2-[(S)-[(1R,2R)-2-[(18-carbamoyl-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-2-yl)methyl]cyclobutyl]-methoxymethyl]cyclobutyl]propyl]-oxosulfanium
CID 174060980
tert-butyl 7-chloro-2-[[(1R,2R)-2-[(R)-hydroxy-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]hept-6-en-6-yl]methyl]cyclobutyl]methyl]-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate
CID 155008667
1-[(4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-methoxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-yl]ethanone
CID 170225939
10-[[2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-3-chloro-5-methylidene-2-oxa-10-azabicyclo[9.4.0]pentadeca-1(11),12,14-triene-13-carboxylic acid
CID 166831962
[(1S)-1-[(1R,2R)-2-[[7-chloro-17-[[(2R,3S)-3-methylhex-5-en-2-yl]sulfonylcarbamoyl]-2-oxa-14-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaen-14-yl]methyl]cyclobutyl]prop-2-enyl] 4-bromobenzoate
CID 174070415
CID 163935677
CID 163935677
[(1S)-1-[(1R,2R)-2-[[(4S)-7-chloro-7'-[[[(2-methylpropan-2-yl)oxycarbonylamino]-oxo-pent-4-enyl-λ6-sulfanylidene]carbamoyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-5'-yl]methyl]cyclobutyl]prop-2-enyl] acetate
CID 153280055
methyl (4S)-7-chloro-5'-[[(2R,3S)-2-[(1S)-1-methoxyprop-2-enyl]oxolan-3-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 171770433
methyl (4S)-7-chloro-5'-[[2-(1-hydroxybut-3-enyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665707
7-chloro-5'-[[(1R,2R)-2-[(1S)-1-hydroxyprop-2-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylic acid
CID 118916690

Frequently Asked Questions

What is the IUPAC name of acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?
The IUPAC name of acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate (CID 163671778) is acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate.
What is the SMILES notation for acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?
The canonical SMILES for acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is C=C[C@H](OC(C)=O)[C@@H]1CC[C@H]1CN1Cc2ccc(Cl)cc2CCCCOc2ccc(C(=O)OC(C)=O)cc21.
What is the InChIKey of acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?
The InChIKey is JDEMOPODWUKBTR-YIOBJHAYSA-N. The full InChI is InChI=1S/C30H34ClNO6/c1-4-28(37-19(2)33)26-12-9-24(26)18-32-17-23-8-11-25(31)15-21(23)7-5-6-14-36-29-13-10-22(16-27(29)32)30(35)38-20(3)34/h4,8,10-11,13,15-16,24,26,28H,1,5-7,9,12,14,17-18H2,2-3H3/t24-,26+,28-/m0/s1.
What are the key properties of acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate?
acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-[[(1R,2R)-2-[(1S)-1-acetyloxyprop-2-enyl]cyclobutyl]methyl]-7-chloro-14-oxa-2-azatricyclo[13.4.0.04,9]nonadeca-1(15),4(9),5,7,16,18-hexaene-18-carboxylate is sourced from PubChem (CID 163671778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).