[(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] prop-2-enoate

C23H28O5 — CID 121444925

IUPAC[(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] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CC2[C@@]3(C)CCC[C@@]2(C(=O)OC3)C2C[C@@H]3CCC21C(=O)C3=C
InChIInChI=1S/C23H28O5/c1-4-18(24)28-17-11-15-21(3)7-5-8-22(15,20(26)27-12-21)16-10-14-6-9-23(16,17)19(25)13(14)2/h4,14-17H,1-2,5-12H2,3H3/t14-,15?,16?,17+,21-,22-,23?/m0/s1
InChIKeyGMODCMHMFKAIAP-MALPZFJLSA-N
MW384.47 g/mol
LogP3.38
Rot. Bonds2

About [(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] prop-2-enoate

[(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] prop-2-enoate (PubChem CID 121444925) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(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] prop-2-enoate.

Molecular Properties

Compound Name[(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] prop-2-enoate
PubChem CID121444925
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[(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] prop-2-enoate
SMILESC=CC(=O)O[C@@H]1CC2[C@@]3(C)CCC[C@@]2(C(=O)OC3)C2C[C@@H]3CCC21C(=O)C3=C
InChIInChI=1S/C23H28O5/c1-4-18(24)28-17-11-15-21(3)7-5-8-22(15,20(26)27-12-21)16-10-14-6-9-23(16,17)19(25)13(14)2/h4,14-17H,1-2,5-12H2,3H3/t14-,15?,16?,17+,21-,22-,23?/m0/s1
InChIKeyGMODCMHMFKAIAP-MALPZFJLSA-N
XLogP3.38
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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] prop-2-enoate with MolForge

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Related Compounds

[(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
[(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] methanesulfonate
CID 121444934
[(4S,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 4-methoxybenzoate
CID 72544261
[(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] thiophene-2-carboxylate
CID 121444813
[(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] benzenesulfonate
CID 121444812
methyl (1R,2R,12S)-5,5-dimethyl-13-methylidene-14-oxo-2-prop-2-enoyloxytetracyclo[10.2.2.01,10.04,9]hexadecane-9-carboxylate
CID 121448188
[(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] phenylmethanesulfonate
CID 121444831
(11,12-dimethyl-5-methylidene-6,16-dioxo-17-oxapentacyclo[10.3.2.24,7.01,10.02,7]nonadecan-8-yl) furan-2-carboxylate
CID 123905726
(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one
CID 121445010
(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
CID 121444939
(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
CID 121445007
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909

Frequently Asked Questions

What is the IUPAC name of [(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] prop-2-enoate?
The IUPAC name of [(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] prop-2-enoate (CID 121444925) is [(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] prop-2-enoate.
What is the SMILES notation for [(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] prop-2-enoate?
The canonical SMILES for [(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] prop-2-enoate is C=CC(=O)O[C@@H]1CC2[C@@]3(C)CCC[C@@]2(C(=O)OC3)C2C[C@@H]3CCC21C(=O)C3=C.
What is the InChIKey of [(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] prop-2-enoate?
The InChIKey is GMODCMHMFKAIAP-MALPZFJLSA-N. The full InChI is InChI=1S/C23H28O5/c1-4-18(24)28-17-11-15-21(3)7-5-8-22(15,20(26)27-12-21)16-10-14-6-9-23(16,17)19(25)13(14)2/h4,14-17H,1-2,5-12H2,3H3/t14-,15?,16?,17+,21-,22-,23?/m0/s1.
What are the key properties of [(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] prop-2-enoate?
[(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] prop-2-enoate has a molecular weight of 384.47 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] prop-2-enoate is sourced from PubChem (CID 121444925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).