(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one

C15H20O3 — CID 15330797

IUPAC(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one
SMILESCC1(C)C[C@H]2[C@@H]3O[C@@](C)(CC4=C3COC4=O)[C@H]2C1
InChIInChI=1S/C15H20O3/c1-14(2)4-9-11(6-14)15(3)5-8-10(12(9)18-15)7-17-13(8)16/h9,11-12H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
InChIKeyIEGUGMUAHGJATF-ZFVXVEAMSA-N
MW248.32 g/mol
LogP2.45
Rot. Bonds

About (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one

(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one (PubChem CID 15330797) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one.

Molecular Properties

Compound Name(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one
PubChem CID15330797
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one
SMILESCC1(C)C[C@H]2[C@@H]3O[C@@](C)(CC4=C3COC4=O)[C@H]2C1
InChIInChI=1S/C15H20O3/c1-14(2)4-9-11(6-14)15(3)5-8-10(12(9)18-15)7-17-13(8)16/h9,11-12H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1
InChIKeyIEGUGMUAHGJATF-ZFVXVEAMSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one?
The IUPAC name of (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one (CID 15330797) is (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one.
What is the SMILES notation for (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one?
The canonical SMILES for (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one is CC1(C)C[C@H]2[C@@H]3O[C@@](C)(CC4=C3COC4=O)[C@H]2C1.
What is the InChIKey of (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one?
The InChIKey is IEGUGMUAHGJATF-ZFVXVEAMSA-N. The full InChI is InChI=1S/C15H20O3/c1-14(2)4-9-11(6-14)15(3)5-8-10(12(9)18-15)7-17-13(8)16/h9,11-12H,4-7H2,1-3H3/t9-,11+,12+,15+/m1/s1.
What are the key properties of (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one?
(1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one has a molecular weight of 248.32 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S,13R)-8,11,11-trimethyl-4,14-dioxatetracyclo[6.5.1.02,6.09,13]tetradec-2(6)-en-5-one is sourced from PubChem (CID 15330797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).