(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one

C20H34O2Si — CID 10496973

IUPAC(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H34O2Si/c1-7-17(22-23(5,6)19(2,3)4)20-12-8-9-16(18(20)21)14-10-11-15(20)13-14/h10-11,14-17H,7-9,12-13H2,1-6H3/t14-,15+,16+,17+,20-/m1/s1
InChIKeyNXAZUNXXLKCDFI-ZPFYTHJMSA-N
MW334.58 g/mol
LogP5.35
Rot. Bonds4

About (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one

(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one (PubChem CID 10496973) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one.

Molecular Properties

Compound Name(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one
PubChem CID10496973
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C20H34O2Si/c1-7-17(22-23(5,6)19(2,3)4)20-12-8-9-16(18(20)21)14-10-11-15(20)13-14/h10-11,14-17H,7-9,12-13H2,1-6H3/t14-,15+,16+,17+,20-/m1/s1
InChIKeyNXAZUNXXLKCDFI-ZPFYTHJMSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.35
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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Launch Full Analysis

Related Compounds

CID 91495673
CID 91495673
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CID 73075140
(4S)-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 101045025
(6R)-5,5-bis(benzenesulfonyl)-6-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]piperidin-2-one
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CID 101214228
(3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2R,3S,4R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylpentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
CID 102325354
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CID 102011598
(3aS,7aR)-7a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methylidenespiro[2,3,3a,7-tetrahydro-1H-indene-5,1'-cyclopropane]-4-one
CID 11034576
4-[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-methylcyclohex-2-en-1-one
CID 11809084
ethyl (6S)-6-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexene-1-carboxylate
CID 10959899
[tert-butyl(dimethyl)silyl] 2-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 590026
ethyl (1R,2S,4aR,8aS)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxybutyl]-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10982755

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one?
The IUPAC name of (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one (CID 10496973) is (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one.
What is the SMILES notation for (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one?
The canonical SMILES for (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]12CCC[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one?
The InChIKey is NXAZUNXXLKCDFI-ZPFYTHJMSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-7-17(22-23(5,6)19(2,3)4)20-12-8-9-16(18(20)21)14-10-11-15(20)13-14/h10-11,14-17H,7-9,12-13H2,1-6H3/t14-,15+,16+,17+,20-/m1/s1.
What are the key properties of (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one?
(1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one has a molecular weight of 334.58 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S)-1-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]tricyclo[4.3.1.12,5]undec-3-en-10-one is sourced from PubChem (CID 10496973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).