(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

C17H28O7 — CID 10641177

IUPAC(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
SMILESCCC1(CC)O[C@H]2C(=O)O[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(C)(C)O)O1
InChIInChI=1S/C17H28O7/c1-7-16(8-2)22-11-12(18)20-13-10(21-15(5,6)23-13)9-17(11,24-16)14(3,4)19/h10-11,13,19H,7-9H2,1-6H3/t10-,11+,13-,17-/m1/s1
InChIKeyKBHKXYYSYURRCA-WYFUGZQLSA-N
MW344.40 g/mol
LogP1.85
Rot. Bonds3

About (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

(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 (PubChem CID 10641177) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10641177
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(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
SMILESCCC1(CC)O[C@H]2C(=O)O[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(C)(C)O)O1
InChIInChI=1S/C17H28O7/c1-7-16(8-2)22-11-12(18)20-13-10(21-15(5,6)23-13)9-17(11,24-16)14(3,4)19/h10-11,13,19H,7-9H2,1-6H3/t10-,11+,13-,17-/m1/s1
InChIKeyKBHKXYYSYURRCA-WYFUGZQLSA-N
XLogP1.85
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 139072054
3,5-Di-C-methyl-5,6-O-isopropylidene-L-mannono-1,4-lactone
CID 139072055
5,6-O-Isopropylidene-3-C-methyl-D-mannono-1,4-lactone
CID 139072745
(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
(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 53941929
(2R)-2-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoic acid
CID 67647297
(4S)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 68231437
(1S,2R,4S,5R)-2-hydroxy-1-methoxy-7,7-dimethyl-3,6-dioxabicyclo[3.2.0]heptane-4-carboxylic acid
CID 89954381
5-[(4R)-5-methoxycarbonyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 90026963
4-(2-Methylbutan-2-yloxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 141797577
methyl (4S)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 144221066

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(CC)O[C@H]2C(=O)O[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(C)(C)O)O1.
What is the InChIKey of (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?
The InChIKey is KBHKXYYSYURRCA-WYFUGZQLSA-N. The full InChI is InChI=1S/C17H28O7/c1-7-16(8-2)22-11-12(18)20-13-10(21-15(5,6)23-13)9-17(11,24-16)14(3,4)19/h10-11,13,19H,7-9H2,1-6H3/t10-,11+,13-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.40 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10641177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).