(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one

C24H46O2Si — CID 24787722

IUPAC(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
SMILESC=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCCO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C24H46O2Si/c1-18(2)12-13-20(4)22-15-14-19(3)21(17-23(22)25)11-10-16-26-27(8,9)24(5,6)7/h19-22H,1,10-17H2,2-9H3/t19-,20+,21-,22+/m1/s1
InChIKeyXEDIGLLMZZXOSP-MBDNFAEBSA-N
MW394.72 g/mol
LogP7.40
Rot. Bonds9

About (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one

(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one (PubChem CID 24787722) has the molecular formula C24H46O2Si and a molecular weight of 394.72 g/mol. Its IUPAC name is (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
PubChem CID24787722
Molecular FormulaC24H46O2Si
Molecular Weight394.72 g/mol
Exact Mass394.33
IUPAC Name(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
SMILESC=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCCO[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C24H46O2Si/c1-18(2)12-13-20(4)22-15-14-19(3)21(17-23(22)25)11-10-16-26-27(8,9)24(5,6)7/h19-22H,1,10-17H2,2-9H3/t19-,20+,21-,22+/m1/s1
InChIKeyXEDIGLLMZZXOSP-MBDNFAEBSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.72
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidenecyclohexyl]pentan-2-one
CID 11012368
(2R)-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloctyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 57200192
(3S,6R,7S,8S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,7,8,12-hexamethyltridec-12-en-5-one
CID 59627887
(2R)-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylnonyl]-2-hepta-3,4-dienylcyclopent-3-en-1-one
CID 145807093
4-[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]-3-methylbutan-2-one
CID 9976330
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylsilylbutan-2-one
CID 9980710
3-[[(1R,2E,3S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-(methoxymethylidene)cyclohexyl]methyl]-4-trimethylstannylbutan-2-one
CID 10530273
4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]butan-2-one
CID 10881892
(4aS,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-9-methylidene-2,3,4,4a,6,7,8,9a-octahydro-1H-benzo[7]annulen-5-one
CID 10935758
(3R,4S)-4-methyl-7-methylidene-3-triethylsilyloxynonan-5-one
CID 10957505
(1R,4S,9aS)-1-methyl-4-[(2R)-1-tri(propan-2-yl)silyloxypropan-2-yl]-1,2,3,4,6,8,9,9a-octahydrobenzo[7]annulen-7-one
CID 10992866
cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one
CID 11196813

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The IUPAC name of (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one (CID 24787722) is (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one.
What is the SMILES notation for (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The canonical SMILES for (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one is C=C(C)CC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCCO[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
The InChIKey is XEDIGLLMZZXOSP-MBDNFAEBSA-N. The full InChI is InChI=1S/C24H46O2Si/c1-18(2)12-13-20(4)22-15-14-19(3)21(17-23(22)25)11-10-16-26-27(8,9)24(5,6)7/h19-22H,1,10-17H2,2-9H3/t19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one?
(2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one has a molecular weight of 394.72 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one is sourced from PubChem (CID 24787722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).