(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol

C20H40O2Si — CID 11393663

IUPAC(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@]1(C)[C@@H](C)CCC[C@@]1(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O2Si/c1-9-13-19(6)17(2)12-10-14-20(19,21)15-11-16-22-23(7,8)18(3,4)5/h9,17,21H,1,10-16H2,2-8H3/t17-,19+,20+/m0/s1
InChIKeySPTHHKTWTWIAQJ-DFQSSKMNSA-N
MW340.62 g/mol
LogP5.92
Rot. Bonds7

About (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol

(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol (PubChem CID 11393663) has the molecular formula C20H40O2Si and a molecular weight of 340.62 g/mol. Its IUPAC name is (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol
PubChem CID11393663
Molecular FormulaC20H40O2Si
Molecular Weight340.62 g/mol
Exact Mass340.28
IUPAC Name(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol
SMILESC=CC[C@]1(C)[C@@H](C)CCC[C@@]1(O)CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H40O2Si/c1-9-13-19(6)17(2)12-10-14-20(19,21)15-11-16-22-23(7,8)18(3,4)5/h9,17,21H,1,10-16H2,2-8H3/t17-,19+,20+/m0/s1
InChIKeySPTHHKTWTWIAQJ-DFQSSKMNSA-N
XLogP5.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.62
LogP ≤ 55.92
H-Bond Donors ≤ 51
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

(1R,4S,4aS,8aS)-4-(tert-Butyl-dimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,6,8a-hexahydronaphthalen-1-ol
CID 178308
Buzhysxwcxkzpr-cabcvrresa-
CID 14563305
6-[Tert-butyl(dimethyl)silyl]oxy-1-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylhex-4-yn-3-ol
CID 10546759
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-8-methylidene-5-prop-2-enyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-4a-ol
CID 135066713
(1R,4S,4aS,8aS)-4-(tert-Butyldimethylsilyl)oxy-1,4a-dimethyl-2,3,4,5,8,8a-hexahydronaphthalen-1-ol
CID 178314
(1S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
CID 10525891
(1S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10665040
(1S,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10688696
(1R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-3-hydroxybut-1-enyl]-2,2,6-trimethylcyclohexan-1-ol
CID 10736111
(1R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-1-[(E)-3-trimethylsilyloxybut-1-enyl]cyclohexan-1-ol
CID 10835623
[8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-1-yl]methanol
CID 141794872
[(1S,2S,4aR,6S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-[(E)-prop-1-enyl]-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl]methanol
CID 152750890

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol?
The IUPAC name of (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol (CID 11393663) is (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol is C=CC[C@]1(C)[C@@H](C)CCC[C@@]1(O)CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol?
The InChIKey is SPTHHKTWTWIAQJ-DFQSSKMNSA-N. The full InChI is InChI=1S/C20H40O2Si/c1-9-13-19(6)17(2)12-10-14-20(19,21)15-11-16-22-23(7,8)18(3,4)5/h9,17,21H,1,10-16H2,2-8H3/t17-,19+,20+/m0/s1.
What are the key properties of (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol?
(1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol has a molecular weight of 340.62 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3-dimethyl-2-prop-2-enylcyclohexan-1-ol is sourced from PubChem (CID 11393663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).