(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one

C25H46O2Si — CID 11984367

IUPAC(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCCC1=O
InChIInChI=1S/C25H46O2Si/c1-18(2)20-17-21(27-28(9,10)23(4,5)6)19(3)25(20,8)16-15-24(7)14-12-11-13-22(24)26/h18,20-21H,3,11-17H2,1-2,4-10H3/t20-,21-,24+,25+/m1/s1
InChIKeyBKBUXJVHKHHASJ-ZLSIYFNSSA-N
MW406.73 g/mol
LogP7.54
Rot. Bonds6

About (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one

(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one (PubChem CID 11984367) has the molecular formula C25H46O2Si and a molecular weight of 406.73 g/mol. Its IUPAC name is (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one
PubChem CID11984367
Molecular FormulaC25H46O2Si
Molecular Weight406.73 g/mol
Exact Mass406.33
IUPAC Name(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one
SMILESC=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCCC1=O
InChIInChI=1S/C25H46O2Si/c1-18(2)20-17-21(27-28(9,10)23(4,5)6)19(3)25(20,8)16-15-24(7)14-12-11-13-22(24)26/h18,20-21H,3,11-17H2,1-2,4-10H3/t20-,21-,24+,25+/m1/s1
InChIKeyBKBUXJVHKHHASJ-ZLSIYFNSSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.73
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one?
The IUPAC name of (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one (CID 11984367) is (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one.
What is the SMILES notation for (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one?
The canonical SMILES for (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one is C=C1[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C(C)C)[C@@]1(C)CC[C@]1(C)CCCCC1=O.
What is the InChIKey of (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one?
The InChIKey is BKBUXJVHKHHASJ-ZLSIYFNSSA-N. The full InChI is InChI=1S/C25H46O2Si/c1-18(2)20-17-21(27-28(9,10)23(4,5)6)19(3)25(20,8)16-15-24(7)14-12-11-13-22(24)26/h18,20-21H,3,11-17H2,1-2,4-10H3/t20-,21-,24+,25+/m1/s1.
What are the key properties of (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one?
(2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one has a molecular weight of 406.73 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1R,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-methylidene-5-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohexan-1-one is sourced from PubChem (CID 11984367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).