(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol

C17H32O7Si — CID 164929046

IUPAC(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol
SMILESCO[C@]1(C)OC2[C@@H](OC3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@@H]2O)O1
InChIInChI=1S/C17H32O7Si/c1-15(2,3)25(16(4,5)6)20-9-10-12(24-25)11(18)13-14(21-10)23-17(7,19-8)22-13/h10-14,18H,9H2,1-8H3/t10?,11-,12+,13?,14-,17+/m0/s1
InChIKeyVDPAKZXHBCGPPP-ARRXPDSFSA-N
MW376.52 g/mol
LogP2.27
Rot. Bonds1

About (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol

(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol (PubChem CID 164929046) has the molecular formula C17H32O7Si and a molecular weight of 376.52 g/mol. Its IUPAC name is (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol.

Molecular Properties

Compound Name(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol
PubChem CID164929046
Molecular FormulaC17H32O7Si
Molecular Weight376.52 g/mol
Exact Mass376.19
IUPAC Name(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol
SMILESCO[C@]1(C)OC2[C@@H](OC3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@@H]2O)O1
InChIInChI=1S/C17H32O7Si/c1-15(2,3)25(16(4,5)6)20-9-10-12(24-25)11(18)13-14(21-10)23-17(7,19-8)22-13/h10-14,18H,9H2,1-8H3/t10?,11-,12+,13?,14-,17+/m0/s1
InChIKeyVDPAKZXHBCGPPP-ARRXPDSFSA-N
XLogP2.27
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol with MolForge

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Launch Full Analysis

Related Compounds

[(4aR,6S,7R,8R,8aS)-7-acetyloxy-2,2-ditert-butyl-6-[[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 101092857
[(4aR,6S,8R,8aR)-2,2-ditert-butyl-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 177481347
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(5S)-2,2,3,3-tetrakis(trimethylsilyl)-1,4,2,3-dioxadisilinan-5-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 134973654
[(4aR,7R,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 25149480
(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-methoxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 11004929
sodium [(1S,3R,8S,10R,12S,14S,15S,17R,18R)-6,6-ditert-butyl-14,18-dihydroxy-17-methyl-2,5,7,11,16-pentaoxa-6-silatetracyclo[8.8.0.03,8.012,17]octadecan-15-yl] sulfate
CID 101425426
(4aR,6S,8aR)-2,2-ditert-butyl-6-methoxy-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasiline
CID 10881137
1-[(6aR,8R,9S,9aS)-2,2,4,4-tetratert-butyl-9-hydroxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-4-aminopyrimidin-2-one
CID 129404036
benzyl (1R,3R,8R,9S,10R,15S)-6,6-ditert-butyl-9-hydroxy-13-oxo-2,5,7,18-tetraoxa-11-thia-14-aza-6-silatetracyclo[8.8.0.03,8.012,17]octadec-12(17)-ene-15-carboxylate
CID 102418461
[(2R,3R,4S,5R,6S)-6-[[(4aR,6R,7R,8R,8aS)-2,2-ditert-butyl-7-hydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10963390
(1R,2S,6R,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-ol
CID 10465447
(3aS,5S,6S,6aR)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124744801

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol?
The IUPAC name of (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol (CID 164929046) is (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol.
What is the SMILES notation for (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol?
The canonical SMILES for (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol is CO[C@]1(C)OC2[C@@H](OC3CO[Si](C(C)(C)C)(C(C)(C)C)O[C@H]3[C@@H]2O)O1.
What is the InChIKey of (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol?
The InChIKey is VDPAKZXHBCGPPP-ARRXPDSFSA-N. The full InChI is InChI=1S/C17H32O7Si/c1-15(2,3)25(16(4,5)6)20-9-10-12(24-25)11(18)13-14(21-10)23-17(7,19-8)22-13/h10-14,18H,9H2,1-8H3/t10?,11-,12+,13?,14-,17+/m0/s1.
What are the key properties of (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol?
(3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol has a molecular weight of 376.52 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S)-11,11-ditert-butyl-5-methoxy-5-methyl-2,4,6,10,12-pentaoxa-11-silatricyclo[7.4.0.03,7]tridecan-8-ol is sourced from PubChem (CID 164929046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).