[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate

C23H29ClO5 — CID 121444827

IUPAC[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)CCCl
InChIInChI=1S/C23H29ClO5/c1-13-14-4-8-23(19(13)26)16(10-14)22-7-3-6-21(2,12-28-20(22)27)15(22)11-17(23)29-18(25)5-9-24/h14-17H,1,3-12H2,2H3/t14-,15?,16?,17+,21-,22-,23+/m0/s1
InChIKeyIKRWVTXXJGDCGQ-OEDFEBSSSA-N
MW420.93 g/mol
LogP3.82
Rot. Bonds3

About [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate

[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate (PubChem CID 121444827) has the molecular formula C23H29ClO5 and a molecular weight of 420.93 g/mol. Its IUPAC name is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate.

Molecular Properties

Compound Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
PubChem CID121444827
Molecular FormulaC23H29ClO5
Molecular Weight420.93 g/mol
Exact Mass420.17
IUPAC Name[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)CCCl
InChIInChI=1S/C23H29ClO5/c1-13-14-4-8-23(19(13)26)16(10-14)22-7-3-6-21(2,12-28-20(22)27)15(22)11-17(23)29-18(25)5-9-24/h14-17H,1,3-12H2,2H3/t14-,15?,16?,17+,21-,22-,23+/m0/s1
InChIKeyIKRWVTXXJGDCGQ-OEDFEBSSSA-N
XLogP3.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.93
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate with MolForge

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Related Compounds

Crotobarin
CID 52941017
15-Oxospiramilactone
CID 90671718
(1S,2R,7R,8R,10R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione
CID 168012552
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 121444809
[(1S,4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 121444927
[(1R,2R,5S,12S)-9-butyl-5-methyl-13-methylidene-8,14-dioxo-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecan-2-yl] 2,2,2-trifluoroacetate
CID 121448226
[(4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 121448310
(5-Methyl-16-methylidene-8,15-dioxo-4-prop-1-en-2-yl-9-oxatetracyclo[10.2.2.01,10.05,10]hexadecan-14-yl) acetate
CID 75298196
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2,2,2-trifluoroacetate
CID 72544023
(1S,4S,7R,8R,11R)-8-hydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,14-dione
CID 25061013
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 2-chloroacetate
CID 117663704
(1R,2R,12S)-9-ethyl-2-hydroxy-5,5-dimethyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-8,14-dione
CID 117663707

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate?
The IUPAC name of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate (CID 121444827) is [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate.
What is the SMILES notation for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate?
The canonical SMILES for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)CCCl.
What is the InChIKey of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate?
The InChIKey is IKRWVTXXJGDCGQ-OEDFEBSSSA-N. The full InChI is InChI=1S/C23H29ClO5/c1-13-14-4-8-23(19(13)26)16(10-14)22-7-3-6-21(2,12-28-20(22)27)15(22)11-17(23)29-18(25)5-9-24/h14-17H,1,3-12H2,2H3/t14-,15?,16?,17+,21-,22-,23+/m0/s1.
What are the key properties of [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate?
[(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate has a molecular weight of 420.93 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate is sourced from PubChem (CID 121444827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).