(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

C16H22O2 — CID 71614592

IUPAC(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H](C(C)(C)C1)[C@@]234
InChIInChI=1S/C16H22O2/c1-9-7-15(2,3)12-8-18-13-5-4-10-6-11(17)14(9)16(10,12)13/h10,12-13H,4-8H2,1-3H3/t10-,12+,13+,16-/m0/s1
InChIKeyVSGNDCBXFYNUBA-XQCUEUFKSA-N
MW246.35 g/mol
LogP3.12
Rot. Bonds

About (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one

(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (PubChem CID 71614592) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.

Molecular Properties

Compound Name(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
PubChem CID71614592
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one
SMILESCC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H](C(C)(C)C1)[C@@]234
InChIInChI=1S/C16H22O2/c1-9-7-15(2,3)12-8-18-13-5-4-10-6-11(17)14(9)16(10,12)13/h10,12-13H,4-8H2,1-3H3/t10-,12+,13+,16-/m0/s1
InChIKeyVSGNDCBXFYNUBA-XQCUEUFKSA-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,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The IUPAC name of (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one (CID 71614592) is (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one.
What is the SMILES notation for (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The canonical SMILES for (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is CC1=C2C(=O)C[C@@H]3CC[C@H]4OC[C@H](C(C)(C)C1)[C@@]234.
What is the InChIKey of (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
The InChIKey is VSGNDCBXFYNUBA-XQCUEUFKSA-N. The full InChI is InChI=1S/C16H22O2/c1-9-7-15(2,3)12-8-18-13-5-4-10-6-11(17)14(9)16(10,12)13/h10,12-13H,4-8H2,1-3H3/t10-,12+,13+,16-/m0/s1.
What are the key properties of (1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one?
(1R,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-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,4R,11S,14R)-5,5,7-trimethyl-2-oxatetracyclo[6.5.1.04,14.011,14]tetradec-7-en-9-one is sourced from PubChem (CID 71614592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).