(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one

C16H26O7 — CID 10640161

IUPAC(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
SMILESCOC(C)(C)[C@@]12C[C@H]3OC(C)(C)O[C@H]3C(=O)O[C@@H]1OC(C)(C)O2
InChIInChI=1S/C16H26O7/c1-13(2,18-7)16-8-9-10(21-14(3,4)20-9)11(17)19-12(16)22-15(5,6)23-16/h9-10,12H,8H2,1-7H3/t9-,10-,12-,16-/m1/s1
InChIKeySOFXCSHMRZLCDN-NKTGWMFESA-N
MW330.38 g/mol
LogP1.73
Rot. Bonds2

About (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one

(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one (PubChem CID 10640161) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one.

Molecular Properties

Compound Name(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
PubChem CID10640161
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
SMILESCOC(C)(C)[C@@]12C[C@H]3OC(C)(C)O[C@H]3C(=O)O[C@@H]1OC(C)(C)O2
InChIInChI=1S/C16H26O7/c1-13(2,18-7)16-8-9-10(21-14(3,4)20-9)11(17)19-12(16)22-15(5,6)23-16/h9-10,12H,8H2,1-7H3/t9-,10-,12-,16-/m1/s1
InChIKeySOFXCSHMRZLCDN-NKTGWMFESA-N
XLogP1.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one with MolForge

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Related Compounds

ethyl (2S,3R,3aR,5S,6R,6aR)-2,3,6-triacetyloxy-5-(2-ethoxy-2-oxoethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-carboxylate
CID 101478847
(1R,3R,7S,10R)-3-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10661151
(1R,3R,7S,10R)-1-(fluoromethyl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10827342
[(3aS,7R,8aS)-2-acetyl-8-hydroxy-2,3-dimethyl-7-propan-2-yloxy-3a,4,5,7,8,8a-hexahydro-3H-furo[2,3-d]oxepin-5-yl]methyl acetate
CID 174285481
(1R,5R,8R)-8-acetyl-9-butoxy-4,4-dimethyl-2,6,11-trioxatricyclo[6.2.1.01,5]undecan-7-one
CID 10495303
methyl (1R,3R,7S,10R)-5,5-diethyl-12,12-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10497610
(1R,3S,7S,10R)-5,5-diethyl-3-(2-hydroxypropan-2-yl)-12,12-dimethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10545383
(1R,3R,7S,10R)-1-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10568412
(1R,3S,7S,10R)-3-(2-hydroxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10591491
methyl (1R,3R,7S,10R)-12,12-diethyl-5,5-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-3-carboxylate
CID 10641162
(1R,3R,7S,10R)-12,12-diethyl-1-(2-hydroxypropan-2-yl)-5,5-dimethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one
CID 10641177
methyl (1R,3R,7S,10R)-12,12-diethyl-5,5-dimethyl-9-oxo-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecane-1-carboxylate
CID 10665118

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The IUPAC name of (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one (CID 10640161) is (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one.
What is the SMILES notation for (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The canonical SMILES for (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one is COC(C)(C)[C@@]12C[C@H]3OC(C)(C)O[C@H]3C(=O)O[C@@H]1OC(C)(C)O2.
What is the InChIKey of (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
The InChIKey is SOFXCSHMRZLCDN-NKTGWMFESA-N. The full InChI is InChI=1S/C16H26O7/c1-13(2,18-7)16-8-9-10(21-14(3,4)20-9)11(17)19-12(16)22-15(5,6)23-16/h9-10,12H,8H2,1-7H3/t9-,10-,12-,16-/m1/s1.
What are the key properties of (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one?
(1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one has a molecular weight of 330.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,10R)-3-(2-methoxypropan-2-yl)-5,5,12,12-tetramethyl-4,6,8,11,13-pentaoxatricyclo[8.3.0.03,7]tridecan-9-one is sourced from PubChem (CID 10640161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).