(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione

C24H34O4 — CID 44590112

IUPAC(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione
SMILESC[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)C2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3C2C(=O)C1=O
InChIInChI=1S/C24H34O4/c1-11-7-9-13-15(11)17-19(25)20(26)18-16-12(2)8-10-14(16)24(5,6)28-22(18)21(17)27-23(13,3)4/h11-17,21H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,17?,21?/m0/s1
InChIKeyNGUCRZKNYHHQIH-XXRBTKBYSA-N
MW386.53 g/mol
LogP4.32
Rot. Bonds

About (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione

(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione (PubChem CID 44590112) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione.

Molecular Properties

Compound Name(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione
PubChem CID44590112
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione
SMILESC[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)C2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3C2C(=O)C1=O
InChIInChI=1S/C24H34O4/c1-11-7-9-13-15(11)17-19(25)20(26)18-16-12(2)8-10-14(16)24(5,6)28-22(18)21(17)27-23(13,3)4/h11-17,21H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,17?,21?/m0/s1
InChIKeyNGUCRZKNYHHQIH-XXRBTKBYSA-N
XLogP4.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione?
The IUPAC name of (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione (CID 44590112) is (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione.
What is the SMILES notation for (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione?
The canonical SMILES for (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione is C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)C2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3C2C(=O)C1=O.
What is the InChIKey of (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione?
The InChIKey is NGUCRZKNYHHQIH-XXRBTKBYSA-N. The full InChI is InChI=1S/C24H34O4/c1-11-7-9-13-15(11)17-19(25)20(26)18-16-12(2)8-10-14(16)24(5,6)28-22(18)21(17)27-23(13,3)4/h11-17,21H,7-10H2,1-6H3/t11-,12-,13+,14+,15+,16+,17?,21?/m0/s1.
What are the key properties of (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione?
(5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione has a molecular weight of 386.53 g/mol, XLogP of 4.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9R,14R,15S,18R)-4,4,8,15,19,19-hexamethyl-3,20-dioxapentacyclo[11.7.0.02,10.05,9.014,18]icos-1(13)-ene-11,12-dione is sourced from PubChem (CID 44590112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).