(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one

C18H30O6 — CID 11336816

IUPAC(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
SMILESCO[C@]1(C)O[C@H]2/C=C/C(=O)O[C@H](C)CCCCC[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C18H30O6/c1-13-9-7-6-8-10-14-15(11-12-16(19)22-13)24-18(3,21-5)17(2,20-4)23-14/h11-15H,6-10H2,1-5H3/b12-11+/t13-,14+,15+,17-,18-/m1/s1
InChIKeyCCDWCQAYTGPTII-OLOAOWNZSA-N
MW342.43 g/mol
LogP2.95
Rot. Bonds2

About (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one

(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one (PubChem CID 11336816) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one.

Molecular Properties

Compound Name(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
PubChem CID11336816
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
SMILESCO[C@]1(C)O[C@H]2/C=C/C(=O)O[C@H](C)CCCCC[C@@H]2O[C@@]1(C)OC
InChIInChI=1S/C18H30O6/c1-13-9-7-6-8-10-14-15(11-12-16(19)22-13)24-18(3,21-5)17(2,20-4)23-14/h11-15H,6-10H2,1-5H3/b12-11+/t13-,14+,15+,17-,18-/m1/s1
InChIKeyCCDWCQAYTGPTII-OLOAOWNZSA-N
XLogP2.95
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one with MolForge

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Related Compounds

Massoia Lactone
CID 642793
5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
CID 61834
(+-)-Massoia lactone
CID 39914
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Boronolide
CID 10474298
Pectinolide A
CID 10041041
[(2R,3S)-6-oxo-2-[(1S,2R,3S)-1,2,3-triacetyloxyheptyl]-2,3-dihydropyran-3-yl] acetate
CID 10387847
(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 11629959
(2S)-2-pentadecyl-2,3-dihydropyran-6-one
CID 11681105
(2S)-2-[(Z)-pentadec-8-enyl]-2,3-dihydropyran-6-one
CID 177645228
(S)-(+)-Massoialactone
CID 404821
(R)-Dodec-2-en-1,5-olide
CID 71351181

Frequently Asked Questions

What is the IUPAC name of (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one?
The IUPAC name of (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one (CID 11336816) is (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one.
What is the SMILES notation for (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one?
The canonical SMILES for (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one is CO[C@]1(C)O[C@H]2/C=C/C(=O)O[C@H](C)CCCCC[C@@H]2O[C@@]1(C)OC.
What is the InChIKey of (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one?
The InChIKey is CCDWCQAYTGPTII-OLOAOWNZSA-N. The full InChI is InChI=1S/C18H30O6/c1-13-9-7-6-8-10-14-15(11-12-16(19)22-13)24-18(3,21-5)17(2,20-4)23-14/h11-15H,6-10H2,1-5H3/b12-11+/t13-,14+,15+,17-,18-/m1/s1.
What are the key properties of (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one?
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one has a molecular weight of 342.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one is sourced from PubChem (CID 11336816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).