cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate

C45H96O13Si4 — CID 161475708

IUPACcyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate
SMILESC.C1CCCCC1.C=C.C=CCCCCCCCCC(=O)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.COCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C29H62O7Si4.C7H14O6.C6H12.C2H4.CH4/c1-14-15-16-17-18-19-20-21-22-25(30)31-23-24-26(33-37(2,3)4)27(34-38(5,6)7)28(35-39(8,9)10)29(32-24)36-40(11,12)13;1-12-2-3-4(8)5(9)6(10)7(11)13-3;1-2-4-6-5-3-1;1-2;/h14,24,26-29H,1,15-23H2,2-13H3;3-11H,2H2,1H3;1-6H2;1-2H2;1H4
InChIKeyWDRJNVWGTCXPGN-UHFFFAOYSA-N
MW957.59 g/mol
LogP9.28
Rot. Bonds21

About cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate

cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate (PubChem CID 161475708) has the molecular formula C45H96O13Si4 and a molecular weight of 957.59 g/mol. Its IUPAC name is cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate.

Molecular Properties

Compound Namecyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate
PubChem CID161475708
Molecular FormulaC45H96O13Si4
Molecular Weight957.59 g/mol
Exact Mass956.59
IUPAC Namecyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate
SMILESC.C1CCCCC1.C=C.C=CCCCCCCCCC(=O)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.COCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C29H62O7Si4.C7H14O6.C6H12.C2H4.CH4/c1-14-15-16-17-18-19-20-21-22-25(30)31-23-24-26(33-37(2,3)4)27(34-38(5,6)7)28(35-39(8,9)10)29(32-24)36-40(11,12)13;1-12-2-3-4(8)5(9)6(10)7(11)13-3;1-2-4-6-5-3-1;1-2;/h14,24,26-29H,1,15-23H2,2-13H3;3-11H,2H2,1H3;1-6H2;1-2H2;1H4
InChIKeyWDRJNVWGTCXPGN-UHFFFAOYSA-N
XLogP9.28
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.59
LogP ≤ 59.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate?
The IUPAC name of cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate (CID 161475708) is cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate.
What is the SMILES notation for cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate?
The canonical SMILES for cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate is C.C1CCCCC1.C=C.C=CCCCCCCCCC(=O)OCC1OC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.COCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate?
The InChIKey is WDRJNVWGTCXPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62O7Si4.C7H14O6.C6H12.C2H4.CH4/c1-14-15-16-17-18-19-20-21-22-25(30)31-23-24-26(33-37(2,3)4)27(34-38(5,6)7)28(35-39(8,9)10)29(32-24)36-40(11,12)13;1-12-2-3-4(8)5(9)6(10)7(11)13-3;1-2-4-6-5-3-1;1-2;/h14,24,26-29H,1,15-23H2,2-13H3;3-11H,2H2,1H3;1-6H2;1-2H2;1H4.
What are the key properties of cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate?
cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate has a molecular weight of 957.59 g/mol, XLogP of 9.28, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethene;methane;6-(methoxymethyl)oxane-2,3,4,5-tetrol;[3,4,5,6-tetrakis(trimethylsilyloxy)oxan-2-yl]methyl undec-10-enoate is sourced from PubChem (CID 161475708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).