(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol

C34H70O5Si2 — CID 10886633

IUPAC(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol
SMILESCO[C@@H]1C[C@H](C[C@@H](C)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H70O5Si2/c1-23(2)41(24(3)4,25(5)6)39-31-17-16-29(20-33(31)37-13)19-27(8)30(36)21-32(28(9)18-26(7)22-35)38-40(14,15)34(10,11)12/h18,23-25,27-33,35-36H,16-17,19-22H2,1-15H3/b26-18+/t27-,28-,29+,30+,31-,32+,33-/m1/s1
InChIKeyNLJQPMFXWPSLSZ-DTSKIAIMSA-N
MW615.10 g/mol
LogP9.10
Rot. Bonds16

About (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol

(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol (PubChem CID 10886633) has the molecular formula C34H70O5Si2 and a molecular weight of 615.10 g/mol. Its IUPAC name is (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol.

Molecular Properties

Compound Name(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol
PubChem CID10886633
Molecular FormulaC34H70O5Si2
Molecular Weight615.10 g/mol
Exact Mass614.48
IUPAC Name(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol
SMILESCO[C@@H]1C[C@H](C[C@@H](C)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C34H70O5Si2/c1-23(2)41(24(3)4,25(5)6)39-31-17-16-29(20-33(31)37-13)19-27(8)30(36)21-32(28(9)18-26(7)22-35)38-40(14,15)34(10,11)12/h18,23-25,27-33,35-36H,16-17,19-22H2,1-15H3/b26-18+/t27-,28-,29+,30+,31-,32+,33-/m1/s1
InChIKeyNLJQPMFXWPSLSZ-DTSKIAIMSA-N
XLogP9.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.10
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol?
The IUPAC name of (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol (CID 10886633) is (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol.
What is the SMILES notation for (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol?
The canonical SMILES for (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol is CO[C@@H]1C[C@H](C[C@@H](C)[C@@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)/C=C(\C)CO)CC[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol?
The InChIKey is NLJQPMFXWPSLSZ-DTSKIAIMSA-N. The full InChI is InChI=1S/C34H70O5Si2/c1-23(2)41(24(3)4,25(5)6)39-31-17-16-29(20-33(31)37-13)19-27(8)30(36)21-32(28(9)18-26(7)22-35)38-40(14,15)34(10,11)12/h18,23-25,27-33,35-36H,16-17,19-22H2,1-15H3/b26-18+/t27-,28-,29+,30+,31-,32+,33-/m1/s1.
What are the key properties of (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol?
(E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol has a molecular weight of 615.10 g/mol, XLogP of 9.10, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S,7S,8R)-5-[tert-butyl(dimethyl)silyl]oxy-9-[(1S,3R,4R)-3-methoxy-4-tri(propan-2-yl)silyloxycyclohexyl]-2,4,8-trimethylnon-2-ene-1,7-diol is sourced from PubChem (CID 10886633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).