prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate

C22H27NO7 — CID 6709995

IUPACprop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate
SMILESC=CCOC(=O)N1c2cc3c(cc2[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C[C@@H](O)CC=C)OCO3
InChIInChI=1S/C22H27NO7/c1-5-7-13(24)9-16-20-19(29-22(3,4)30-20)14-10-17-18(28-12-27-17)11-15(14)23(16)21(25)26-8-6-2/h5-6,10-11,13,16,19-20,24H,1-2,7-9,12H2,3-4H3/t13-,16-,19-,20-/m0/s1
InChIKeyQMRFXCHPTOVRCS-PQTDTLSBSA-N
MW417.46 g/mol
LogP3.45
Rot. Bonds6

About prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate

prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate (PubChem CID 6709995) has the molecular formula C22H27NO7 and a molecular weight of 417.46 g/mol. Its IUPAC name is prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate
PubChem CID6709995
Molecular FormulaC22H27NO7
Molecular Weight417.46 g/mol
Exact Mass417.18
IUPAC Nameprop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate
SMILESC=CCOC(=O)N1c2cc3c(cc2[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C[C@@H](O)CC=C)OCO3
InChIInChI=1S/C22H27NO7/c1-5-7-13(24)9-16-20-19(29-22(3,4)30-20)14-10-17-18(28-12-27-17)11-15(14)23(16)21(25)26-8-6-2/h5-6,10-11,13,16,19-20,24H,1-2,7-9,12H2,3-4H3/t13-,16-,19-,20-/m0/s1
InChIKeyQMRFXCHPTOVRCS-PQTDTLSBSA-N
XLogP3.45
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate?
The IUPAC name of prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate (CID 6709995) is prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate?
The canonical SMILES for prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate is C=CCOC(=O)N1c2cc3c(cc2[C@@H]2OC(C)(C)O[C@H]2[C@@H]1C[C@@H](O)CC=C)OCO3.
What is the InChIKey of prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate?
The InChIKey is QMRFXCHPTOVRCS-PQTDTLSBSA-N. The full InChI is InChI=1S/C22H27NO7/c1-5-7-13(24)9-16-20-19(29-22(3,4)30-20)14-10-17-18(28-12-27-17)11-15(14)23(16)21(25)26-8-6-2/h5-6,10-11,13,16,19-20,24H,1-2,7-9,12H2,3-4H3/t13-,16-,19-,20-/m0/s1.
What are the key properties of prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate?
prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,6S,7S)-7-[(2S)-2-hydroxypent-4-enyl]-4,4-dimethyl-3,5,12,14-tetraoxa-8-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),9,11(15)-triene-8-carboxylate is sourced from PubChem (CID 6709995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).