3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one

C16H24O6 — CID 162409400

IUPAC3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(C4CCC(=O)C4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H24O6/c1-14(2)19-11-8-18-16(9-5-6-10(17)7-9)13(12(11)20-14)21-15(3,4)22-16/h9,11-13H,5-8H2,1-4H3/t9?,11-,12-,13+,16+/m1/s1
InChIKeyCMOLILOOSOPTMP-SHJPUUIPSA-N
MW312.36 g/mol
LogP1.75
Rot. Bonds1

About 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one

3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one (PubChem CID 162409400) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one.

Molecular Properties

Compound Name3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one
PubChem CID162409400
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one
SMILESCC1(C)O[C@@H]2[C@@H](CO[C@@]3(C4CCC(=O)C4)OC(C)(C)O[C@@H]23)O1
InChIInChI=1S/C16H24O6/c1-14(2)19-11-8-18-16(9-5-6-10(17)7-9)13(12(11)20-14)21-15(3,4)22-16/h9,11-13H,5-8H2,1-4H3/t9?,11-,12-,13+,16+/m1/s1
InChIKeyCMOLILOOSOPTMP-SHJPUUIPSA-N
XLogP1.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one with MolForge

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Related Compounds

1-[(2R,3R,5R)-5-[(3aR,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methyloxolan-3-yl]ethanone
CID 13831275
(1'S,2'S,5'r,6'S,8'r)-5'-methyl-4'h-9',11'-dioxa-spiro[1,3-dioxolane-2,7'-tricyclo[6,2,1,0 2,6]undecan]-4'-one
CID 129757977
(4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
CID 134940605
3-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]cyclopentan-1-one
CID 162409399
4-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]butan-2-one
CID 162409401
4-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2,7-trimethyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 20580574
1-(7-methyl-4',5-dioxospiro[3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2,6'-oxane]-2'-yl)pentadecan-2-yl acetate
CID 58078445
(1S,2S,6S,7R,9R)-7-(1-ethoxyethoxy)-4,4-dimethyl-3,5,8-trioxatricyclo[7.3.0.02,6]dodecan-12-one
CID 10357439
ethyl (3aR,4R,6S,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,6-trimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 13844521
(2R,4S)-2-(2-ethyl-1,3-dioxolan-2-yl)-4-[(4S,5S,6R)-6-[(1S)-1-(2-ethyl-1,3-dioxolan-2-yl)ethyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-one
CID 23629491
(1R,2R,6R,10S,11S,15S)-4,4,13,13-tetramethyl-3,5,12,14,16-pentaoxatetracyclo[8.5.2.02,6.011,15]heptadecan-17-one
CID 44178469
dimethyl 2-[[(1R,3R,5R,7S,8S,9S)-7-(acetyloxymethyl)-3-methyl-2,6,12-trioxatricyclo[7.3.0.01,5]dodecan-8-yl]methyl]pentanedioate
CID 101635314

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one?
The IUPAC name of 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one (CID 162409400) is 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one.
What is the SMILES notation for 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one?
The canonical SMILES for 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one is CC1(C)O[C@@H]2[C@@H](CO[C@@]3(C4CCC(=O)C4)OC(C)(C)O[C@@H]23)O1.
What is the InChIKey of 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one?
The InChIKey is CMOLILOOSOPTMP-SHJPUUIPSA-N. The full InChI is InChI=1S/C16H24O6/c1-14(2)19-11-8-18-16(9-5-6-10(17)7-9)13(12(11)20-14)21-15(3,4)22-16/h9,11-13H,5-8H2,1-4H3/t9?,11-,12-,13+,16+/m1/s1.
What are the key properties of 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one?
3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one has a molecular weight of 312.36 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]cyclopentan-1-one is sourced from PubChem (CID 162409400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).