(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione

C21H28O3 — CID 163680277

IUPAC(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
SMILESCC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1(C)CC[C@H]3C
InChIInChI=1S/C21H28O3/c1-12(2)7-6-8-15-11-24-20-14(4)18(22)19(23)16-13(3)9-10-21(15,5)17(16)20/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,21?/m1/s1
InChIKeyJKGAXUGTFLAEAT-ZRNDULBVSA-N
MW328.45 g/mol
LogP4.54
Rot. Bonds3

About (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione

(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione (PubChem CID 163680277) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione.

Molecular Properties

Compound Name(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
PubChem CID163680277
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione
SMILESCC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1(C)CC[C@H]3C
InChIInChI=1S/C21H28O3/c1-12(2)7-6-8-15-11-24-20-14(4)18(22)19(23)16-13(3)9-10-21(15,5)17(16)20/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,21?/m1/s1
InChIKeyJKGAXUGTFLAEAT-ZRNDULBVSA-N
XLogP4.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The IUPAC name of (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione (CID 163680277) is (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione.
What is the SMILES notation for (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The canonical SMILES for (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione is CC(C)=CCC[C@@H]1COC2=C(C)C(=O)C(=O)C3=C2C1(C)CC[C@H]3C.
What is the InChIKey of (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
The InChIKey is JKGAXUGTFLAEAT-ZRNDULBVSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)7-6-8-15-11-24-20-14(4)18(22)19(23)16-13(3)9-10-21(15,5)17(16)20/h7,13,15H,6,8-11H2,1-5H3/t13-,15-,21?/m1/s1.
What are the key properties of (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione?
(4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione has a molecular weight of 328.45 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-5,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-diene-10,11-dione is sourced from PubChem (CID 163680277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).