[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate

C24H36O4 — CID 166626953

IUPAC[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)CC
InChIInChI=1S/C24H36O4/c1-8-18(26)28-21-16(5)24-11-10-15(4)23(7,17(25)13-22(21,6)9-2)20(24)19(27)14(3)12-24/h9,15-17,20-21,25H,2-3,8,10-13H2,1,4-7H3/t15-,16+,17-,20+,21+,22-,23+,24+/m1/s1
InChIKeyGWDPBRWPGZYOEI-AVFRHPACSA-N
MW388.55 g/mol
LogP4.47
Rot. Bonds3

About [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate (PubChem CID 166626953) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate
PubChem CID166626953
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate
SMILESC=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)CC
InChIInChI=1S/C24H36O4/c1-8-18(26)28-21-16(5)24-11-10-15(4)23(7,17(25)13-22(21,6)9-2)20(24)19(27)14(3)12-24/h9,15-17,20-21,25H,2-3,8,10-13H2,1,4-7H3/t15-,16+,17-,20+,21+,22-,23+,24+/m1/s1
InChIKeyGWDPBRWPGZYOEI-AVFRHPACSA-N
XLogP4.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate?
The IUPAC name of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate (CID 166626953) is [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate.
What is the SMILES notation for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate?
The canonical SMILES for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate is C=C[C@]1(C)C[C@@H](O)[C@]2(C)[C@H](C)CC[C@]3(CC(=C)C(=O)[C@H]32)[C@@H](C)[C@@H]1OC(=O)CC.
What is the InChIKey of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate?
The InChIKey is GWDPBRWPGZYOEI-AVFRHPACSA-N. The full InChI is InChI=1S/C24H36O4/c1-8-18(26)28-21-16(5)24-11-10-15(4)23(7,17(25)13-22(21,6)9-2)20(24)19(27)14(3)12-24/h9,15-17,20-21,25H,2-3,8,10-13H2,1,4-7H3/t15-,16+,17-,20+,21+,22-,23+,24+/m1/s1.
What are the key properties of [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate?
[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate has a molecular weight of 388.55 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-6-hydroxy-2,4,7,14-tetramethyl-10-methylidene-9-oxo-3-tricyclo[5.4.3.01,8]tetradecanyl] propanoate is sourced from PubChem (CID 166626953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).