(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol

C18H29ClO2Si — CID 134851798

IUPAC(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C18H29ClO2Si/c1-7-11-15(20)17(21-22(5,6)18(2,3)4)16(19)14-12-9-8-10-13-14/h7-10,12-13,15-17,20H,1,11H2,2-6H3/t15-,16+,17-/m1/s1
InChIKeyPCWRMWMDVVBYPD-IXDOHACOSA-N
MW340.97 g/mol
LogP5.29
Rot. Bonds7

About (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol

(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol (PubChem CID 134851798) has the molecular formula C18H29ClO2Si and a molecular weight of 340.97 g/mol. Its IUPAC name is (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol.

Molecular Properties

Compound Name(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol
PubChem CID134851798
Molecular FormulaC18H29ClO2Si
Molecular Weight340.97 g/mol
Exact Mass340.16
IUPAC Name(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol
SMILESC=CC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cl)c1ccccc1
InChIInChI=1S/C18H29ClO2Si/c1-7-11-15(20)17(21-22(5,6)18(2,3)4)16(19)14-12-9-8-10-13-14/h7-10,12-13,15-17,20H,1,11H2,2-6H3/t15-,16+,17-/m1/s1
InChIKeyPCWRMWMDVVBYPD-IXDOHACOSA-N
XLogP5.29
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.97
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-dimethyl-(1-phenylbut-3-enoxy)silane
CID 11230810
methyl (2R)-2-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]pent-4-enoate
CID 101058399
(4S,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(4-methoxyphenoxy)hept-1-en-4-ol
CID 102042788
(1R,3S,4S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-1-phenylhex-5-en-3-ol
CID 101047793
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
tert-butyl-dimethyl-[(3S)-4-phenylpent-1-en-3-yl]oxysilane
CID 154488375
(E,1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylhex-3-en-1-ol
CID 66573505
(2S)-1,1-diphenylpent-4-en-2-ol
CID 11390776
(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylidene-1-phenylpentan-1-ol
CID 10542729
1-[tert-butyl(dimethyl)silyl]oxy-1-phenylbut-3-en-2-amine
CID 66693822
tert-butyl-dimethyl-[(1R,2E)-1-phenylpenta-2,4-dienoxy]silane
CID 100919695
(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
CID 11134977

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol?
The IUPAC name of (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol (CID 134851798) is (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol.
What is the SMILES notation for (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol?
The canonical SMILES for (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol is C=CC[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cl)c1ccccc1.
What is the InChIKey of (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol?
The InChIKey is PCWRMWMDVVBYPD-IXDOHACOSA-N. The full InChI is InChI=1S/C18H29ClO2Si/c1-7-11-15(20)17(21-22(5,6)18(2,3)4)16(19)14-12-9-8-10-13-14/h7-10,12-13,15-17,20H,1,11H2,2-6H3/t15-,16+,17-/m1/s1.
What are the key properties of (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol?
(1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol has a molecular weight of 340.97 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-1-chloro-1-phenylhex-5-en-3-ol is sourced from PubChem (CID 134851798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).