(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione

C15H18O3 — CID 101404203

IUPAC(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione
SMILESC/C1=C/CC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](C1=O)[C@@H]1C[C@@]13C
InChIInChI=1S/C15H18O3/c1-7-4-3-5-8-10-11(12(7)16)9-6-15(9,2)13(10)18-14(8)17/h4,8-11,13H,3,5-6H2,1-2H3/b7-4-/t8-,9-,10-,11+,13-,15-/m0/s1
InChIKeyDTEGLWIVCXHONU-HCGZKGJPSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds

About (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione

(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione (PubChem CID 101404203) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione.

Molecular Properties

Compound Name(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione
PubChem CID101404203
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione
SMILESC/C1=C/CC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](C1=O)[C@@H]1C[C@@]13C
InChIInChI=1S/C15H18O3/c1-7-4-3-5-8-10-11(12(7)16)9-6-15(9,2)13(10)18-14(8)17/h4,8-11,13H,3,5-6H2,1-2H3/b7-4-/t8-,9-,10-,11+,13-,15-/m0/s1
InChIKeyDTEGLWIVCXHONU-HCGZKGJPSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione with MolForge

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Related Compounds

(4S,6S,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 102306506
(4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 135025381
(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
CID 71480867
(9Z)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 122202700
(4S,6R,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 134957083
(1S,4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 139121615
Methyl 15,15-dimethyl-2,11-dioxo-7-prop-1-en-2-yl-12-oxatetracyclo[8.5.1.03,8.013,16]hexadec-9-ene-4-carboxylate
CID 9951374
1,5-Dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
CID 77987022
(1S,4S,7S,9Z)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 132584645
(4S,6S,9Z,13S)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 132598434
5,5,9-Trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 162893278
(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 162893279

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione?
The IUPAC name of (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione (CID 101404203) is (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione.
What is the SMILES notation for (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione?
The canonical SMILES for (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione is C/C1=C/CC[C@@H]2C(=O)O[C@H]3[C@@H]2[C@H](C1=O)[C@@H]1C[C@@]13C.
What is the InChIKey of (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione?
The InChIKey is DTEGLWIVCXHONU-HCGZKGJPSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-3-5-8-10-11(12(7)16)9-6-15(9,2)13(10)18-14(8)17/h4,8-11,13H,3,5-6H2,1-2H3/b7-4-/t8-,9-,10-,11+,13-,15-/m0/s1.
What are the key properties of (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione?
(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione has a molecular weight of 246.31 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione is sourced from PubChem (CID 101404203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).