diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate

C15H20O5 — CID 122368755

IUPACdiethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESC=CC[C@H]1C=CC(C(=O)OCC)=C(C(=O)OCC)[C@H]1O
InChIInChI=1S/C15H20O5/c1-4-7-10-8-9-11(14(17)19-5-2)12(13(10)16)15(18)20-6-3/h4,8-10,13,16H,1,5-7H2,2-3H3/t10-,13-/m0/s1
InChIKeyPGNXTENIFLBELC-GWCFXTLKSA-N
MW280.32 g/mol
LogP1.53
Rot. Bonds6

About diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate

diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate (PubChem CID 122368755) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
PubChem CID122368755
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namediethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate
SMILESC=CC[C@H]1C=CC(C(=O)OCC)=C(C(=O)OCC)[C@H]1O
InChIInChI=1S/C15H20O5/c1-4-7-10-8-9-11(14(17)19-5-2)12(13(10)16)15(18)20-6-3/h4,8-10,13,16H,1,5-7H2,2-3H3/t10-,13-/m0/s1
InChIKeyPGNXTENIFLBELC-GWCFXTLKSA-N
XLogP1.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Callystatin A
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(2E,10E,12E,16E,18E)-6-hydroxy-3,5,7,9,11,15,17-heptamethyl-19-(3-methyl-6-oxo-2,3-dihydropyran-2-yl)-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 5384875
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''Leptostatin 2'' 6-(3-Ethyl-14-hydroxy-5,11,13,15-pentamethyl-12-oxo-heptad eca-1,3,7,9-tetraenyl)-5-methyl-5,6-dihydro-pyran-2-one
CID 11598010
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-19-[(2R)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 44411750
(4E,6E,8S,9S,10Z,12Z,14E,16R,17S,18S,19E,21E)-8,16-dihydroxy-18-methoxy-6,9,11,13,17,19-hexamethyl-1-oxacyclotetracosa-4,6,10,12,14,19,21-heptaen-2-one
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Macrolactin U
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(2S,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 11634200
'Leptostatin 3' 6-(3-Ethyl-14-hydroxy-5,11,13,15-pentamethyl-12-oxo-heptad eca-1,3,7,9-tetraenyl)-5-methyl-5,6-dihydro-pyran-2-one
CID 11655781
(2R,3S)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S)-3-ethyl-14-hydroxy-5,9,11,13,15-pentamethyl-12-oxoheptadeca-1,3,7,9-tetraenyl]-3-methyl-2,3-dihydropyran-6-one
CID 11670014
(2E,5S,6R,7S,9S,10E,12E,15R,16Z,18E)-19-[(2S,3S)-3,4-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-ethyl-6-hydroxy-9-(hydroxymethyl)-3,5,7,11,15-pentamethyl-8-oxononadeca-2,10,12,16,18-pentaenoic acid
CID 11671393

Frequently Asked Questions

What is the IUPAC name of diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?
The IUPAC name of diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate (CID 122368755) is diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate is C=CC[C@H]1C=CC(C(=O)OCC)=C(C(=O)OCC)[C@H]1O.
What is the InChIKey of diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?
The InChIKey is PGNXTENIFLBELC-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-7-10-8-9-11(14(17)19-5-2)12(13(10)16)15(18)20-6-3/h4,8-10,13,16H,1,5-7H2,2-3H3/t10-,13-/m0/s1.
What are the key properties of diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate?
diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S,6S)-6-hydroxy-5-prop-2-enylcyclohexa-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 122368755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).