(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

C15H24O7 — CID 10591491

IUPAC(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
SMILESCC1(C)O[C@@H]2C[C@@]3(C(C)(C)O)OC(C)(C)O[C@H]3OC(=O)[C@@H]2O1
InChIInChI=1S/C15H24O7/c1-12(2,17)15-7-8-9(20-13(3,4)19-8)10(16)18-11(15)21-14(5,6)22-15/h8-9,11,17H,7H2,1-6H3/t8-,9-,11-,15-/m1/s1
InChIKeyCOUCATUCYSTETB-XBMUNGEKSA-N
MW316.35 g/mol
LogP1.07
Rot. Bonds1

About (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

(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 (PubChem CID 10591491) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10591491
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name(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
SMILESCC1(C)O[C@@H]2C[C@@]3(C(C)(C)O)OC(C)(C)O[C@H]3OC(=O)[C@@H]2O1
InChIInChI=1S/C15H24O7/c1-12(2,17)15-7-8-9(20-13(3,4)19-8)10(16)18-11(15)21-14(5,6)22-15/h8-9,11,17H,7H2,1-6H3/t8-,9-,11-,15-/m1/s1
InChIKeyCOUCATUCYSTETB-XBMUNGEKSA-N
XLogP1.07
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

dimethyl (5R,8S,9S)-9-hydroxy-2-methoxy-2-methyl-6-oxo-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 101725079
alpha-(1,1-Ethylenedioxy)-ethyl-gamma-hydroxybutyric acid
CID 129880718
methyl (2S)-2-[(2S,5R)-2-ethyl-5-[(2S)-5-methoxy-2-methyloxolan-2-yl]oxolan-2-yl]-2-hydroxyacetate
CID 134830573
(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
dimethyl (2S,3R,4R,5R,9R)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 58409701
methyl (6R,7R)-4,6,7-trihydroxy-4,5-dimethyl-1-propyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 58409708
methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 58409712
dimethyl (2S,3R,4R,5R,8S,9S)-3,4,9-trihydroxy-2-methoxy-6-oxo-2-propyl-1,7-dioxaspiro[4.4]nonane-8,9-dicarboxylate
CID 58409713
methyl (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetate
CID 68068849
Methyl 2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoate
CID 91600550
[(1R,2R,5S,6R,7S,9S,10R,12R)-12-acetyl-9-acetyloxy-1,5,6-trihydroxy-5,9-dimethyl-4-oxo-3,13-dioxatricyclo[8.3.0.02,6]tridecan-7-yl] butanoate
CID 118614605

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)O[C@@H]2C[C@@]3(C(C)(C)O)OC(C)(C)O[C@H]3OC(=O)[C@@H]2O1.
What is the InChIKey of (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?
The InChIKey is COUCATUCYSTETB-XBMUNGEKSA-N. The full InChI is InChI=1S/C15H24O7/c1-12(2,17)15-7-8-9(20-13(3,4)19-8)10(16)18-11(15)21-14(5,6)22-15/h8-9,11,17H,7H2,1-6H3/t8-,9-,11-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.35 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10591491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).