[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate

C23H28O6 — CID 156574539

IUPAC[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H](C(C)C)C[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H28O6/c1-5-18(24)27-19-13(11(2)3)8-17-23(29-17)21(4)7-6-12-14(10-26-20(12)25)15(21)9-16-22(19,23)28-16/h5,11,13,15-17,19H,1,6-10H2,2-4H3/t13-,15-,16-,17-,19+,21-,22+,23+/m0/s1
InChIKeyVZOWLWUHTPJZOR-MSCVWFLGSA-N
MW400.47 g/mol
LogP2.71
Rot. Bonds3

About [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate

[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate (PubChem CID 156574539) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate
PubChem CID156574539
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1[C@H](C(C)C)C[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2
InChIInChI=1S/C23H28O6/c1-5-18(24)27-19-13(11(2)3)8-17-23(29-17)21(4)7-6-12-14(10-26-20(12)25)15(21)9-16-22(19,23)28-16/h5,11,13,15-17,19H,1,6-10H2,2-4H3/t13-,15-,16-,17-,19+,21-,22+,23+/m0/s1
InChIKeyVZOWLWUHTPJZOR-MSCVWFLGSA-N
XLogP2.71
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate with MolForge

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Related Compounds

4-[(1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl)oxy]-4-oxobutanoic acid
CID 162736993
(1S,2S,4S,7R,8S,10S,12S)-7-hydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 89249934
(1S,2S,4S,5S,7R,9S,11S)-1,8-dimethyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297651
(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
CID 149100334
(1S,2S,4R,5R,6R,7R,8R,10S,12S)-5-chloro-6-hydroxy-7-methoxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one
CID 137472802
(1S,2R,4S,5S,7S,8R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 162862726
(1R,2R,4R,5S,7R,8S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 176519917
(1S,2S,4S,5S,7R,9S,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 155936984
8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 5589
8-methoxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 121297650
[(1S,2S,4S,5R,7S,8R,9R,11S)-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] hexanoate
CID 170238232
[(1S,2S,4S,5S,7S,8R,9R,11S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] pentanoate
CID 170238231

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate?
The IUPAC name of [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate (CID 156574539) is [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate.
What is the SMILES notation for [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate?
The canonical SMILES for [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate is C=CC(=O)O[C@@H]1[C@H](C(C)C)C[C@@H]2O[C@]23[C@]12O[C@H]2C[C@H]1C2=C(CC[C@@]13C)C(=O)OC2.
What is the InChIKey of [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate?
The InChIKey is VZOWLWUHTPJZOR-MSCVWFLGSA-N. The full InChI is InChI=1S/C23H28O6/c1-5-18(24)27-19-13(11(2)3)8-17-23(29-17)21(4)7-6-12-14(10-26-20(12)25)15(21)9-16-22(19,23)28-16/h5,11,13,15-17,19H,1,6-10H2,2-4H3/t13-,15-,16-,17-,19+,21-,22+,23+/m0/s1.
What are the key properties of [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate?
[(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate has a molecular weight of 400.47 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,6S,7R,8R,10S,12S)-1-methyl-16-oxo-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-7-yl] prop-2-enoate is sourced from PubChem (CID 156574539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).