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

C30H36O5 — CID 121448282

IUPAC[(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] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36O5/c1-4-5-14-29-23(19(2)18-34-28(29)33)17-25(35-26(31)12-11-21-9-7-6-8-10-21)30-15-13-22(16-24(29)30)20(3)27(30)32/h6-12,19,22-25H,3-5,13-18H2,1-2H3/b12-11+/t19-,22+,23?,24?,25-,29?,30-/m1/s1
InChIKeyRPNHADHZBBROAH-OIYHBXDLSA-N
MW476.61 g/mol
LogP5.54
Rot. Bonds6

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

[(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] (E)-3-phenylprop-2-enoate (PubChem CID 121448282) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(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] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(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] (E)-3-phenylprop-2-enoate
PubChem CID121448282
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name[(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] (E)-3-phenylprop-2-enoate
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C30H36O5/c1-4-5-14-29-23(19(2)18-34-28(29)33)17-25(35-26(31)12-11-21-9-7-6-8-10-21)30-15-13-22(16-24(29)30)20(3)27(30)32/h6-12,19,22-25H,3-5,13-18H2,1-2H3/b12-11+/t19-,22+,23?,24?,25-,29?,30-/m1/s1
InChIKeyRPNHADHZBBROAH-OIYHBXDLSA-N
XLogP5.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.54
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 [(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] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(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] (E)-3-phenylprop-2-enoate (CID 121448282) is [(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] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(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] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(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] (E)-3-phenylprop-2-enoate is C=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OC[C@@H](C)C1C[C@H]3OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [(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] (E)-3-phenylprop-2-enoate?
The InChIKey is RPNHADHZBBROAH-OIYHBXDLSA-N. The full InChI is InChI=1S/C30H36O5/c1-4-5-14-29-23(19(2)18-34-28(29)33)17-25(35-26(31)12-11-21-9-7-6-8-10-21)30-15-13-22(16-24(29)30)20(3)27(30)32/h6-12,19,22-25H,3-5,13-18H2,1-2H3/b12-11+/t19-,22+,23?,24?,25-,29?,30-/m1/s1.
What are the key properties of [(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] (E)-3-phenylprop-2-enoate?
[(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] (E)-3-phenylprop-2-enoate has a molecular weight of 476.61 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 121448282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).