(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one

C15H24O6 — CID 135069536

IUPAC(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCOC1CCC[C@]2(C)O[C@H]3COC(=O)O[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C15H24O6/c1-14-7-4-5-12(17-3)19-10(14)6-8-15(2)11(20-14)9-18-13(16)21-15/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+,15-/m1/s1
InChIKeyNZHBEGVVUUZGRK-QTJLYVRGSA-N
MW300.35 g/mol
LogP2.39
Rot. Bonds1

About (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one

(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one (PubChem CID 135069536) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one.

Molecular Properties

Compound Name(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
PubChem CID135069536
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
SMILESCOC1CCC[C@]2(C)O[C@H]3COC(=O)O[C@]3(C)CC[C@H]2O1
InChIInChI=1S/C15H24O6/c1-14-7-4-5-12(17-3)19-10(14)6-8-15(2)11(20-14)9-18-13(16)21-15/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+,15-/m1/s1
InChIKeyNZHBEGVVUUZGRK-QTJLYVRGSA-N
XLogP2.39
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one with MolForge

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Related Compounds

5-Hydroxymethyl-7-isopropoxy-6-oxa-bicyclo[3.2.2]nonane-1,8,9-triol
CID 24752824
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 11058419
(2R,4aR,6S,7R,9aS)-6-(3-hydroxypropyl)-2,7-dimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
CID 16071572
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
(1S,3R,8S,11R,14R)-14-hydroxy-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 134865654
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
CID 135010548
(1S,3R,8S,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067885
(1S,3R,8S,11R)-13-methoxy-8-methyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135067886
(1S,3S,8R,11R)-14-bromo-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 135069930
(1R,2S,4R,5R)-2-(cycloheptylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851098
(1R,2S,4R)-2-(cycloheptylmethoxy)-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
CID 70384941

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The IUPAC name of (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one (CID 135069536) is (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one.
What is the SMILES notation for (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The canonical SMILES for (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one is COC1CCC[C@]2(C)O[C@H]3COC(=O)O[C@]3(C)CC[C@H]2O1.
What is the InChIKey of (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
The InChIKey is NZHBEGVVUUZGRK-QTJLYVRGSA-N. The full InChI is InChI=1S/C15H24O6/c1-14-7-4-5-12(17-3)19-10(14)6-8-15(2)11(20-14)9-18-13(16)21-15/h10-12H,4-9H2,1-3H3/t10-,11+,12?,14+,15-/m1/s1.
What are the key properties of (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one?
(1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one has a molecular weight of 300.35 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R,11R)-13-methoxy-1,8-dimethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one is sourced from PubChem (CID 135069536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).