(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol

C34H68O8Si2 — CID 10675863

IUPAC(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol
SMILESCCOCO[C@@H]1C([C@]2(O)[C@@H](O)CCC(O[Si](C)(C)C(C)(C)C(C)C)[C@@H]2OCOCC)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C34H68O8Si2/c1-15-37-22-39-30-26(18-17-19-27(30)41-43(11,12)32(7,8)24(3)4)34(36)29(35)21-20-28(31(34)40-23-38-16-2)42-44(13,14)33(9,10)25(5)6/h18,24-25,27-31,35-36H,15-17,19-23H2,1-14H3/t27-,28?,29-,30+,31-,34-/m0/s1
InChIKeyBKWXHYNQVPNOTG-VGMFCOKBSA-N
MW661.08 g/mol
LogP7.40
Rot. Bonds17

About (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol

(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol (PubChem CID 10675863) has the molecular formula C34H68O8Si2 and a molecular weight of 661.08 g/mol. Its IUPAC name is (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol.

Molecular Properties

Compound Name(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol
PubChem CID10675863
Molecular FormulaC34H68O8Si2
Molecular Weight661.08 g/mol
Exact Mass660.45
IUPAC Name(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol
SMILESCCOCO[C@@H]1C([C@]2(O)[C@@H](O)CCC(O[Si](C)(C)C(C)(C)C(C)C)[C@@H]2OCOCC)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C(C)C
InChIInChI=1S/C34H68O8Si2/c1-15-37-22-39-30-26(18-17-19-27(30)41-43(11,12)32(7,8)24(3)4)34(36)29(35)21-20-28(31(34)40-23-38-16-2)42-44(13,14)33(9,10)25(5)6/h18,24-25,27-31,35-36H,15-17,19-23H2,1-14H3/t27-,28?,29-,30+,31-,34-/m0/s1
InChIKeyBKWXHYNQVPNOTG-VGMFCOKBSA-N
XLogP7.40
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol?
The IUPAC name of (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol (CID 10675863) is (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol.
What is the SMILES notation for (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol?
The canonical SMILES for (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol is CCOCO[C@@H]1C([C@]2(O)[C@@H](O)CCC(O[Si](C)(C)C(C)(C)C(C)C)[C@@H]2OCOCC)=CCC[C@@H]1O[Si](C)(C)C(C)(C)C(C)C.
What is the InChIKey of (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol?
The InChIKey is BKWXHYNQVPNOTG-VGMFCOKBSA-N. The full InChI is InChI=1S/C34H68O8Si2/c1-15-37-22-39-30-26(18-17-19-27(30)41-43(11,12)32(7,8)24(3)4)34(36)29(35)21-20-28(31(34)40-23-38-16-2)42-44(13,14)33(9,10)25(5)6/h18,24-25,27-31,35-36H,15-17,19-23H2,1-14H3/t27-,28?,29-,30+,31-,34-/m0/s1.
What are the key properties of (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol?
(1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol has a molecular weight of 661.08 g/mol, XLogP of 7.40, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,6S)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-1-[(5S,6R)-5-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-6-(ethoxymethoxy)cyclohexen-1-yl]-6-(ethoxymethoxy)cyclohexane-1,2-diol is sourced from PubChem (CID 10675863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).