3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

C21H38O2Si — CID 554922

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESC=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)=C2C1
InChIInChI=1S/C21H38O2Si/c1-14(2)16-10-11-21(7)13-18(19(22)15(3)17(21)12-16)23-24(8,9)20(4,5)6/h16,18-19,22H,1,10-13H2,2-9H3
InChIKeyGZJFXOYUYJKULQ-UHFFFAOYSA-N
MW350.62 g/mol
LogP5.84
Rot. Bonds3

About 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol

3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (PubChem CID 554922) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
PubChem CID554922
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
SMILESC=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)=C2C1
InChIInChI=1S/C21H38O2Si/c1-14(2)16-10-11-21(7)13-18(19(22)15(3)17(21)12-16)23-24(8,9)20(4,5)6/h16,18-19,22H,1,10-13H2,2-9H3
InChIKeyGZJFXOYUYJKULQ-UHFFFAOYSA-N
XLogP5.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
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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Related Compounds

(2S,4aS,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 11426466
6-Isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalene-2,3-diol
CID 535221
(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-2-ol
CID 134865796
(1S,3S,5S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
CID 134917073
(1S,3S,5S,8S,10S)-10-[diethyl(propan-2-yl)silyl]oxy-1,8,12,15,15-pentamethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-en-5-ol
CID 134917075
(2R,3R,6R,8aR)-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-2,3-diol
CID 162871553
(1R,4S,4aS,8aS)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalene-1,4-diol
CID 11794461
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 153769851
[4-[Tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]-cyclohexylmethanol
CID 154052261
1-[(8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-triethylsilyloxyethanol
CID 154181559
(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 154269174
(4aS,5R)-7-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 162502707

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol (CID 554922) is 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is C=C(C)C1CCC2(C)CC(O[Si](C)(C)C(C)(C)C)C(O)C(C)=C2C1.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
The InChIKey is GZJFXOYUYJKULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-14(2)16-10-11-21(7)13-18(19(22)15(3)17(21)12-16)23-24(8,9)20(4,5)6/h16,18-19,22H,1,10-13H2,2-9H3.
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol?
3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol has a molecular weight of 350.62 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-7-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 554922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).