(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

C17H28O7 — CID 10545383

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

About (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

(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 (PubChem CID 10545383) has the molecular formula C17H28O7 and a molecular weight of 344.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10545383
Molecular FormulaC17H28O7
Molecular Weight344.40 g/mol
Exact Mass344.18
IUPAC Name(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
SMILESCCC1(CC)O[C@H]2OC(=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)23-13-17(24-16,14(3,4)19)9-10-11(12(18)20-13)22-15(5,6)21-10/h10-11,13,19H,7-9H2,1-6H3/t10-,11-,13-,17-/m1/s1
InChIKeyYHPYMRORMZVRDM-YAMOITTJSA-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,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 with MolForge

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Related Compounds

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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
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
methyl (2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetate
CID 68068849
[(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
bis(carbon dioxide);methyl (6R,7R)-1-heptyl-4,6,7-trihydroxy-4,5-dimethyl-2,8-dioxabicyclo[3.2.1]octane-3-carboxylate
CID 161423055
(2R)-2-[(2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5,5-dimethyloxolan-2-yl]-2-hydroxyacetic acid
CID 163926469
[(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
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
tritert-butyl (1S,3S,4S,5R,6R,7R)-1-(3,3-dimethoxypropyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 10507175

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1(CC)O[C@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]3C[C@@]2(C(C)(C)O)O1.
What is the InChIKey of (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?
The InChIKey is YHPYMRORMZVRDM-YAMOITTJSA-N. The full InChI is InChI=1S/C17H28O7/c1-7-16(8-2)23-13-17(24-16,14(3,4)19)9-10-11(12(18)20-13)22-15(5,6)21-10/h10-11,13,19H,7-9H2,1-6H3/t10-,11-,13-,17-/m1/s1.
What are the key properties of (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?
(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 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,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 is sourced from PubChem (CID 10545383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).