(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol

C21H34O2Si — CID 162464129

IUPAC(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(c2ccccc2)[C@@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C21H34O2Si/c1-6-24(7-2,8-3)23-20-15-14-19(16(4)21(22)17(20)5)18-12-10-9-11-13-18/h9-14,16-17,20-22H,6-8,15H2,1-5H3/t16-,17-,20+,21-/m1/s1
InChIKeyOTHFJCHGWQJLSQ-SGLNWRHMSA-N
MW346.59 g/mol
LogP5.50
Rot. Bonds6

About (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol

(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol (PubChem CID 162464129) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol.

Molecular Properties

Compound Name(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
PubChem CID162464129
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC=C(c2ccccc2)[C@@H](C)[C@@H](O)[C@@H]1C
InChIInChI=1S/C21H34O2Si/c1-6-24(7-2,8-3)23-20-15-14-19(16(4)21(22)17(20)5)18-12-10-9-11-13-18/h9-14,16-17,20-22H,6-8,15H2,1-5H3/t16-,17-,20+,21-/m1/s1
InChIKeyOTHFJCHGWQJLSQ-SGLNWRHMSA-N
XLogP5.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,7R)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol
CID 174109430
(1R,5S,6R,7R)-5,6,7-trimethyl-4-phenylcyclohept-3-en-1-ol
CID 130290357
[(1S,2S,3S,7S)-6-(benzenesulfonyl)-2-methyl-8-oxabicyclo[5.1.0]oct-5-en-3-yl]oxy-triethylsilane
CID 158910090
(4-methylcyclobuten-1-yl)benzene
CID 173414108
(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
sulfur dioxide;(4R,5S,6S,7S)-4,5,6,7-tetramethyl-1-phenylcycloheptene
CID 159799333
(1R,5S,6S)-5-ethyl-6-methyl-4-phenylcyclohex-3-ene-1-carboxylic acid
CID 76961804
triethyl-[(1R,2R)-4-iodo-3-phenyl-2-prop-1-en-2-ylcyclopent-3-en-1-yl]oxysilane
CID 102261140
(4-hydroperoxycyclobuten-1-yl)benzene
CID 71399609
4-methyl-3-phenylcyclobut-2-en-1-ol
CID 123879826
(2S,6R)-2,6-dimethoxy-5-phenyl-3,6-dihydro-2H-pyran
CID 102378415
(2S,3R,4S)-N,N,2-trimethyl-6-phenylsulfanyl-4-triethylsilyloxyoxan-3-amine
CID 101101693

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol?
The IUPAC name of (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol (CID 162464129) is (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol.
What is the SMILES notation for (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol?
The canonical SMILES for (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol is CC[Si](CC)(CC)O[C@H]1CC=C(c2ccccc2)[C@@H](C)[C@@H](O)[C@@H]1C.
What is the InChIKey of (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol?
The InChIKey is OTHFJCHGWQJLSQ-SGLNWRHMSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-6-24(7-2,8-3)23-20-15-14-19(16(4)21(22)17(20)5)18-12-10-9-11-13-18/h9-14,16-17,20-22H,6-8,15H2,1-5H3/t16-,17-,20+,21-/m1/s1.
What are the key properties of (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol?
(1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol has a molecular weight of 346.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-2,7-dimethyl-3-phenyl-6-triethylsilyloxycyclohept-3-en-1-ol is sourced from PubChem (CID 162464129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).