(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione

C24H36O4 — CID 102038240

IUPAC(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione
SMILESC=C1C[C@@H]2[C@@H]3O[C@@H]4[C@H](C)C[C@H](C)CCC[C@@]2(C[C@@H]1C)OC(=O)[C@@]3(C)C(=O)[C@H]4C
InChIInChI=1S/C24H36O4/c1-13-8-7-9-24-12-16(4)14(2)11-18(24)21-23(6,22(26)28-24)20(25)17(5)19(27-21)15(3)10-13/h13,15-19,21H,2,7-12H2,1,3-6H3/t13-,15-,16+,17+,18-,19-,21+,23+,24+/m1/s1
InChIKeyUOAYBBWAEPUHPF-XQDIWWFGSA-N
MW388.55 g/mol
LogP4.71
Rot. Bonds

About (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione

(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione (PubChem CID 102038240) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione.

Molecular Properties

Compound Name(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione
PubChem CID102038240
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione
SMILESC=C1C[C@@H]2[C@@H]3O[C@@H]4[C@H](C)C[C@H](C)CCC[C@@]2(C[C@@H]1C)OC(=O)[C@@]3(C)C(=O)[C@H]4C
InChIInChI=1S/C24H36O4/c1-13-8-7-9-24-12-16(4)14(2)11-18(24)21-23(6,22(26)28-24)20(25)17(5)19(27-21)15(3)10-13/h13,15-19,21H,2,7-12H2,1,3-6H3/t13-,15-,16+,17+,18-,19-,21+,23+,24+/m1/s1
InChIKeyUOAYBBWAEPUHPF-XQDIWWFGSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione?
The IUPAC name of (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione (CID 102038240) is (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione.
What is the SMILES notation for (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione?
The canonical SMILES for (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione is C=C1C[C@@H]2[C@@H]3O[C@@H]4[C@H](C)C[C@H](C)CCC[C@@]2(C[C@@H]1C)OC(=O)[C@@]3(C)C(=O)[C@H]4C.
What is the InChIKey of (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione?
The InChIKey is UOAYBBWAEPUHPF-XQDIWWFGSA-N. The full InChI is InChI=1S/C24H36O4/c1-13-8-7-9-24-12-16(4)14(2)11-18(24)21-23(6,22(26)28-24)20(25)17(5)19(27-21)15(3)10-13/h13,15-19,21H,2,7-12H2,1,3-6H3/t13-,15-,16+,17+,18-,19-,21+,23+,24+/m1/s1.
What are the key properties of (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione?
(1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione has a molecular weight of 388.55 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R,8R,9S,11R,12S,13R,16S)-5,7,9,11,16-pentamethyl-15-methylidene-18,20-dioxatetracyclo[9.6.2.18,12.01,13]icosane-10,19-dione is sourced from PubChem (CID 102038240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).