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

C15H24O6 — CID 162409401

IUPAC4-[(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
SMILESCC(=O)CC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C15H24O6/c1-9(16)6-7-15-12(20-14(4,5)21-15)11-10(8-17-15)18-13(2,3)19-11/h10-12H,6-8H2,1-5H3/t10-,11-,12+,15+/m1/s1
InChIKeyMOLMWSWKYIDAIN-FJJYHAOUSA-N
MW300.35 g/mol
LogP1.75
Rot. Bonds3

About 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

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 (PubChem CID 162409401) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID162409401
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name4-[(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
SMILESCC(=O)CC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2
InChIInChI=1S/C15H24O6/c1-9(16)6-7-15-12(20-14(4,5)21-15)11-10(8-17-15)18-13(2,3)19-11/h10-12H,6-8H2,1-5H3/t10-,11-,12+,15+/m1/s1
InChIKeyMOLMWSWKYIDAIN-FJJYHAOUSA-N
XLogP1.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 10849780
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetaldehyde
CID 11821742
(3aR,6R,7aR)-2,2-dimethylspiro[4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6,2'-oxolane]-7-one
CID 12178477
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
1,4,7,11-Tetraoxadispiro[4.0.46.45]tetradecan-8-one
CID 23584582
ethyl (3aR,4R,6R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
CID 134845413
(3aR,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 134882901
(5S)-5-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxolan-2-one
CID 134953905
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
5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxolan-2-one
CID 166447871
Acetic acid, 2-(2,2-dimethyl-7-oxoperhydro[1,3]dioxolo[4,5-c]pyran-4-yl)-, ethyl ester
CID 536127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC[C@@]12OC[C@H]3OC(C)(C)O[C@H]3[C@@H]1OC(C)(C)O2.
What is the InChIKey of 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?
The InChIKey is MOLMWSWKYIDAIN-FJJYHAOUSA-N. The full InChI is InChI=1S/C15H24O6/c1-9(16)6-7-15-12(20-14(4,5)21-15)11-10(8-17-15)18-13(2,3)19-11/h10-12H,6-8H2,1-5H3/t10-,11-,12+,15+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 300.35 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162409401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).