(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol

C26H48O5Si — CID 11102723

IUPAC(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C[C@H](O)[C@]1(O)C[C@@](C)(O)[C@@H]3CC[C@H]([C@@H]31)[C@@]2(C)O
InChIInChI=1S/C26H48O5Si/c1-22(2,3)32(8,9)31-20-13-18-17(23(20,4)5)12-19(27)26(30)14-24(6,28)15-10-11-16(21(15)26)25(18,7)29/h15-21,27-30H,10-14H2,1-9H3/t15-,16-,17-,18-,19+,20+,21-,24-,25-,26-/m1/s1
InChIKeyIYMPKNKDAVUKEM-LDGUIOIZSA-N
MW468.75 g/mol
LogP4.08
Rot. Bonds2

About (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol

(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol (PubChem CID 11102723) has the molecular formula C26H48O5Si and a molecular weight of 468.75 g/mol. Its IUPAC name is (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol.

Molecular Properties

Compound Name(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol
PubChem CID11102723
Molecular FormulaC26H48O5Si
Molecular Weight468.75 g/mol
Exact Mass468.33
IUPAC Name(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol
SMILESCC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C[C@H](O)[C@]1(O)C[C@@](C)(O)[C@@H]3CC[C@H]([C@@H]31)[C@@]2(C)O
InChIInChI=1S/C26H48O5Si/c1-22(2,3)32(8,9)31-20-13-18-17(23(20,4)5)12-19(27)26(30)14-24(6,28)15-10-11-16(21(15)26)25(18,7)29/h15-21,27-30H,10-14H2,1-9H3/t15-,16-,17-,18-,19+,20+,21-,24-,25-,26-/m1/s1
InChIKeyIYMPKNKDAVUKEM-LDGUIOIZSA-N
XLogP4.08
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.75
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol with MolForge

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Related Compounds

(1R,2R,3S,4R,5R,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol
CID 21593933
(1R,2R,3S,5S,7R,8R,10S,12R,13R,16R)-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
CID 154496830
Chondroterpene F
CID 139589729
Kalmanol
CID 101607756
Hirsutuminoid M
CID 170989688
Npc164105
CID 189600
2,6,6,12-Tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,4,5,7,8,10,12-heptol
CID 73810145
(1S,3aS,3bR,6aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 11595524
(1S,3aS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 134865091
(1S,3aS,3bS,4R,6aS,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-1,2,3,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-4-ol
CID 134889098
(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-2,3,6,6,12-pentamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
CID 134971402
(1R,2R,3S,5S,7S,8R,10S,12R,13R,16R)-1,2,3,6,6,12-hexamethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,5,7,8,10,12-hexol
CID 139250124

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol?
The IUPAC name of (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol (CID 11102723) is (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol.
What is the SMILES notation for (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol?
The canonical SMILES for (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol is CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2[C@H]1C[C@H](O)[C@]1(O)C[C@@](C)(O)[C@@H]3CC[C@H]([C@@H]31)[C@@]2(C)O.
What is the InChIKey of (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol?
The InChIKey is IYMPKNKDAVUKEM-LDGUIOIZSA-N. The full InChI is InChI=1S/C26H48O5Si/c1-22(2,3)32(8,9)31-20-13-18-17(23(20,4)5)12-19(27)26(30)14-24(6,28)15-10-11-16(21(15)26)25(18,7)29/h15-21,27-30H,10-14H2,1-9H3/t15-,16-,17-,18-,19+,20+,21-,24-,25-,26-/m1/s1.
What are the key properties of (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol?
(1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol has a molecular weight of 468.75 g/mol, XLogP of 4.08, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S,7R,9S,10S,12R,13R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6,12-tetramethyltetracyclo[8.5.1.03,7.013,16]hexadecane-2,9,10,12-tetrol is sourced from PubChem (CID 11102723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).