(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

C16H22O2 — CID 135023306

IUPAC(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
SMILESCC1=C2C(=O)C[C@H]3CO[C@@H]4C(C)(C)C[C@@H](CC1)[C@]234
InChIInChI=1S/C16H22O2/c1-9-4-5-10-7-15(2,3)14-16(10)11(8-18-14)6-12(17)13(9)16/h10-11,14H,4-8H2,1-3H3/t10-,11+,14-,16-/m1/s1
InChIKeyVEXQIOQKRSYHIG-YHYOWMERSA-N
MW246.35 g/mol
LogP3.12
Rot. Bonds

About (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one (PubChem CID 135023306) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one.

Molecular Properties

Compound Name(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
PubChem CID135023306
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
SMILESCC1=C2C(=O)C[C@H]3CO[C@@H]4C(C)(C)C[C@@H](CC1)[C@]234
InChIInChI=1S/C16H22O2/c1-9-4-5-10-7-15(2,3)14-16(10)11(8-18-14)6-12(17)13(9)16/h10-11,14H,4-8H2,1-3H3/t10-,11+,14-,16-/m1/s1
InChIKeyVEXQIOQKRSYHIG-YHYOWMERSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The IUPAC name of (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one (CID 135023306) is (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one.
What is the SMILES notation for (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The canonical SMILES for (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one is CC1=C2C(=O)C[C@H]3CO[C@@H]4C(C)(C)C[C@@H](CC1)[C@]234.
What is the InChIKey of (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The InChIKey is VEXQIOQKRSYHIG-YHYOWMERSA-N. The full InChI is InChI=1S/C16H22O2/c1-9-4-5-10-7-15(2,3)14-16(10)11(8-18-14)6-12(17)13(9)16/h10-11,14H,4-8H2,1-3H3/t10-,11+,14-,16-/m1/s1.
What are the key properties of (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
(1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one has a molecular weight of 246.35 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,11R,14R)-5,10,10-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one is sourced from PubChem (CID 135023306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).