(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one

C18H28O3 — CID 101148966

IUPAC(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@@H]3C(C)CC(=O)C(CC1)C2(C)C
InChIInChI=1S/C18H28O3/c1-10-7-8-12-13(19)9-11(2)15-16(14(10)17(12,3)4)21-18(5,6)20-15/h11-12,15-16H,7-9H2,1-6H3/t11?,12?,15-,16+/m1/s1
InChIKeyJEECXUOPKQQIPJ-TUHYSUIHSA-N
MW292.42 g/mol
LogP3.87
Rot. Bonds

About (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one

(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one (PubChem CID 101148966) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one.

Molecular Properties

Compound Name(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one
PubChem CID101148966
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one
SMILESCC1=C2[C@@H]3OC(C)(C)O[C@@H]3C(C)CC(=O)C(CC1)C2(C)C
InChIInChI=1S/C18H28O3/c1-10-7-8-12-13(19)9-11(2)15-16(14(10)17(12,3)4)21-18(5,6)20-15/h11-12,15-16H,7-9H2,1-6H3/t11?,12?,15-,16+/m1/s1
InChIKeyJEECXUOPKQQIPJ-TUHYSUIHSA-N
XLogP3.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one?
The IUPAC name of (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one (CID 101148966) is (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one.
What is the SMILES notation for (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one?
The canonical SMILES for (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one is CC1=C2[C@@H]3OC(C)(C)O[C@@H]3C(C)CC(=O)C(CC1)C2(C)C.
What is the InChIKey of (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one?
The InChIKey is JEECXUOPKQQIPJ-TUHYSUIHSA-N. The full InChI is InChI=1S/C18H28O3/c1-10-7-8-12-13(19)9-11(2)15-16(14(10)17(12,3)4)21-18(5,6)20-15/h11-12,15-16H,7-9H2,1-6H3/t11?,12?,15-,16+/m1/s1.
What are the key properties of (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one?
(2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one has a molecular weight of 292.42 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4,4,7,13,14,14-hexamethyl-3,5-dioxatricyclo[8.3.1.02,6]tetradec-1(13)-en-9-one is sourced from PubChem (CID 101148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).