prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C27H27NO7 — CID 15166591

IUPACprop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc(CO)cc4c3)C[C@H]12
InChIInChI=1S/C27H27NO7/c1-4-10-33-26(31)24-21(19-9-8-18-7-6-17(15-29)12-20(18)13-19)14-22-23(25(30)28(22)24)16(3)35-27(32)34-11-5-2/h4-9,12-13,16,22-23,29H,1-2,10-11,14-15H2,3H3/t16-,22-,23-/m1/s1
InChIKeyFMDCQJQJIDSATB-ZGNKEGEESA-N
MW477.51 g/mol
LogP3.73
Rot. Bonds9

About prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15166591) has the molecular formula C27H27NO7 and a molecular weight of 477.51 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15166591
Molecular FormulaC27H27NO7
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Nameprop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc(CO)cc4c3)C[C@H]12
InChIInChI=1S/C27H27NO7/c1-4-10-33-26(31)24-21(19-9-8-18-7-6-17(15-29)12-20(18)13-19)14-22-23(25(30)28(22)24)16(3)35-27(32)34-11-5-2/h4-9,12-13,16,22-23,29H,1-2,10-11,14-15H2,3H3/t16-,22-,23-/m1/s1
InChIKeyFMDCQJQJIDSATB-ZGNKEGEESA-N
XLogP3.73
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23681832
6-(1-Hydroxyethyl)-3-naphthalen-2-yl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44329658
potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73349823
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(naphthalene-2-carbonyloxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44308591
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(phenanthrene-3-carbonyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44308986
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(phenanthrene-2-carbonyloxymethyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44308987
2-(Biaryl)carbapenems
CID 443582
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14759712
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
Ioehhukouvmzke-qghzaeeisa-
CID 10894009
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-4-[4-(hydroxymethyl)phenyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 9803567
Benzyl 6-[hydroxy(phenyl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 12796948

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15166591) is prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4ccc(CO)cc4c3)C[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is FMDCQJQJIDSATB-ZGNKEGEESA-N. The full InChI is InChI=1S/C27H27NO7/c1-4-10-33-26(31)24-21(19-9-8-18-7-6-17(15-29)12-20(18)13-19)14-22-23(25(30)28(22)24)16(3)35-27(32)34-11-5-2/h4-9,12-13,16,22-23,29H,1-2,10-11,14-15H2,3H3/t16-,22-,23-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 477.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15166591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).