(1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

C16H22O2 — CID 135067199

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

About (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one

(1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one (PubChem CID 135067199) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one.

Molecular Properties

Compound Name(1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
PubChem CID135067199
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
SMILESCC1=C2C(=O)C(C)(C)[C@H]3CO[C@@H]4CC[C@@H](CC1)[C@]234
InChIInChI=1S/C16H22O2/c1-9-4-5-10-6-7-12-16(10)11(8-18-12)15(2,3)14(17)13(9)16/h10-12H,4-8H2,1-3H3/t10-,11-,12-,16+/m1/s1
InChIKeyMVPQDYSSYCEZTD-QHSOUUPTSA-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

Analyze (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The IUPAC name of (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one (CID 135067199) is (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one.
What is the SMILES notation for (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The canonical SMILES for (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one is CC1=C2C(=O)C(C)(C)[C@H]3CO[C@@H]4CC[C@@H](CC1)[C@]234.
What is the InChIKey of (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
The InChIKey is MVPQDYSSYCEZTD-QHSOUUPTSA-N. The full InChI is InChI=1S/C16H22O2/c1-9-4-5-10-6-7-12-16(10)11(8-18-12)15(2,3)14(17)13(9)16/h10-12H,4-8H2,1-3H3/t10-,11-,12-,16+/m1/s1.
What are the key properties of (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one?
(1S,8R,11R,14R)-2,2,5-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 (1S,8R,11R,14R)-2,2,5-trimethyl-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one is sourced from PubChem (CID 135067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).