(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione

C23H34O5 — CID 134841505

IUPAC(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione
SMILESC[C@@H]1CCC[C@H]2CC(=O)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C23H34O5/c1-12-7-6-8-16-10-17(24)14(3)11-23(16)20-22(5,21(26)28-23)19(25)15(4)18(27-20)13(2)9-12/h12-16,18,20H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18-,20-,22+,23+/m1/s1
InChIKeyGREMBTJQGCFCOV-JGCCVZEDSA-N
MW390.52 g/mol
LogP3.72
Rot. Bonds

About (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione

(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione (PubChem CID 134841505) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione.

Molecular Properties

Compound Name(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione
PubChem CID134841505
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione
SMILESC[C@@H]1CCC[C@H]2CC(=O)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1
InChIInChI=1S/C23H34O5/c1-12-7-6-8-16-10-17(24)14(3)11-23(16)20-22(5,21(26)28-23)19(25)15(4)18(27-20)13(2)9-12/h12-16,18,20H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18-,20-,22+,23+/m1/s1
InChIKeyGREMBTJQGCFCOV-JGCCVZEDSA-N
XLogP3.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione?
The IUPAC name of (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione (CID 134841505) is (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione.
What is the SMILES notation for (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione?
The canonical SMILES for (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione is C[C@@H]1CCC[C@H]2CC(=O)[C@@H](C)C[C@]23OC(=O)[C@@]2(C)C(=O)[C@@H](C)[C@H](O[C@H]23)[C@H](C)C1.
What is the InChIKey of (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione?
The InChIKey is GREMBTJQGCFCOV-JGCCVZEDSA-N. The full InChI is InChI=1S/C23H34O5/c1-12-7-6-8-16-10-17(24)14(3)11-23(16)20-22(5,21(26)28-23)19(25)15(4)18(27-20)13(2)9-12/h12-16,18,20H,6-11H2,1-5H3/t12-,13-,14+,15+,16+,18-,20-,22+,23+/m1/s1.
What are the key properties of (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione?
(1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione has a molecular weight of 390.52 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,10R,12R,13R,14S,16R,19R)-3,10,12,14,16-pentamethyl-18,20-dioxatetracyclo[11.5.2.01,6.016,19]icosane-4,15,17-trione is sourced from PubChem (CID 134841505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).