(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol

C21H38O2Si — CID 15923726

IUPAC(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2[C@H]1O)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16+,18+,19+,21+/m1/s1
InChIKeyVPDAVBUXKAGDQF-BNMPRLHWSA-N
MW350.62 g/mol
LogP5.67
Rot. Bonds2

About (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol

(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol (PubChem CID 15923726) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol.

Molecular Properties

Compound Name(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
PubChem CID15923726
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol
SMILESC[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2[C@H]1O)[C@@H]3O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16+,18+,19+,21+/m1/s1
InChIKeyVPDAVBUXKAGDQF-BNMPRLHWSA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.67
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

(1R,6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
CID 23643475
(4S,6R,7S,8S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 134839128
(6R,8aS)-3,3,6-trimethyl-7-[tri(propan-2-yl)silyloxymethyl]-2,5,6,8a-tetrahydro-1H-azulen-1-ol
CID 134840191
(1S,3R,4R,6S,7S,8E,11R,12S)-4-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-1,4-dimethyl-12-[(2R)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-6-ol
CID 134959576
(4S,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-7-[(1S)-1-hydroxyprop-2-enyl]-1,5,6-trimethylbicyclo[3.2.1]oct-2-en-6-ol
CID 135073920
(1R,3aR,4S,8aR)-7-(2-hydroxypropan-2-yl)-1-methyl-1-triethylsilyloxy-3,3a,4,5,8,8a-hexahydro-2H-azulen-4-ol
CID 166444494
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 22850302
(3aS,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 57242801
(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 67940189
(3aR,4S,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,6-trimethylhept-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydro-1H-pentalen-1-ol
CID 70438378
(S)-[(5S)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylcyclopenten-1-yl]-[(1S,3R)-1-methyl-2-methylidene-3-propan-2-ylcyclopentyl]methanol
CID 11080315
(5S,8S,8aS)-8-methyl-8a-triethylsilyloxy-2,3,5,6,7,8-hexahydro-1H-azulen-5-ol
CID 11266457

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The IUPAC name of (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol (CID 15923726) is (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol.
What is the SMILES notation for (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The canonical SMILES for (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol is C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2[C@H]1O)[C@@H]3O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
The InChIKey is VPDAVBUXKAGDQF-BNMPRLHWSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-15-14-21-13-8-7-10-16(11-9-12-17(21)18(15)22)19(21)23-24(5,6)20(2,3)4/h12,15-16,18-19,22H,7-11,13-14H2,1-6H3/t15-,16+,18+,19+,21+/m1/s1.
What are the key properties of (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol?
(1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol has a molecular weight of 350.62 g/mol, XLogP of 5.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,9S,14S)-14-[tert-butyl(dimethyl)silyl]oxy-3-methyltricyclo[7.4.1.01,5]tetradec-5-en-4-ol is sourced from PubChem (CID 15923726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).