[(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] (E)-3-phenylprop-2-enoate

C29H32O5 — CID 121444933

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] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H32O5/c1-18-20-11-14-29(25(18)31)22(15-20)28-13-6-12-27(2,17-33-26(28)32)21(28)16-23(29)34-24(30)10-9-19-7-4-3-5-8-19/h3-5,7-10,20-23H,1,6,11-17H2,2H3/b10-9+/t20-,21?,22?,23+,27-,28-,29?/m0/s1
InChIKeyVJEVXJRXWUGSBO-ZDPQCIAPSA-N
MW460.57 g/mol
LogP4.91
Rot. Bonds3

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] (E)-3-phenylprop-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] (E)-3-phenylprop-2-enoate (PubChem CID 121444933) has the molecular formula C29H32O5 and a molecular weight of 460.57 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] (E)-3-phenylprop-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] (E)-3-phenylprop-2-enoate
PubChem CID121444933
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
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] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C29H32O5/c1-18-20-11-14-29(25(18)31)22(15-20)28-13-6-12-27(2,17-33-26(28)32)21(28)16-23(29)34-24(30)10-9-19-7-4-3-5-8-19/h3-5,7-10,20-23H,1,6,11-17H2,2H3/b10-9+/t20-,21?,22?,23+,27-,28-,29?/m0/s1
InChIKeyVJEVXJRXWUGSBO-ZDPQCIAPSA-N
XLogP4.91
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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] (E)-3-phenylprop-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] (E)-3-phenylprop-2-enoate (CID 121444933) 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] (E)-3-phenylprop-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] (E)-3-phenylprop-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] (E)-3-phenylprop-2-enoate is C=C1C(=O)C23CC[C@H]1CC2[C@@]12CCC[C@@](C)(COC1=O)C2C[C@H]3OC(=O)/C=C/c1ccccc1.
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] (E)-3-phenylprop-2-enoate?
The InChIKey is VJEVXJRXWUGSBO-ZDPQCIAPSA-N. The full InChI is InChI=1S/C29H32O5/c1-18-20-11-14-29(25(18)31)22(15-20)28-13-6-12-27(2,17-33-26(28)32)21(28)16-23(29)34-24(30)10-9-19-7-4-3-5-8-19/h3-5,7-10,20-23H,1,6,11-17H2,2H3/b10-9+/t20-,21?,22?,23+,27-,28-,29?/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] (E)-3-phenylprop-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] (E)-3-phenylprop-2-enoate has a molecular weight of 460.57 g/mol, XLogP of 4.91, 3 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 121444933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).