(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

C35H66O4Si — CID 11649954

IUPAC(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESC=C[C@@]1(CC=C(C)C)C[C@H](CCC(C)(C)OCOC)C(C)(C)[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1=O
InChIInChI=1S/C35H66O4Si/c1-17-35(21-18-24(2)3)22-29(19-20-33(12,13)38-23-37-16)34(14,15)30(32(35)36)31(25(4)5)39-40(26(6)7,27(8)9)28(10)11/h17-18,25-31H,1,19-23H2,2-16H3/t29-,30+,31+,35+/m0/s1
InChIKeyMTQSCJGSHHHNCE-UUCHVQSPSA-N
MW579.00 g/mol
LogP10.14
Rot. Bonds16

About (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one

(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (PubChem CID 11649954) has the molecular formula C35H66O4Si and a molecular weight of 579.00 g/mol. Its IUPAC name is (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
PubChem CID11649954
Molecular FormulaC35H66O4Si
Molecular Weight579.00 g/mol
Exact Mass578.47
IUPAC Name(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
SMILESC=C[C@@]1(CC=C(C)C)C[C@H](CCC(C)(C)OCOC)C(C)(C)[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1=O
InChIInChI=1S/C35H66O4Si/c1-17-35(21-18-24(2)3)22-29(19-20-33(12,13)38-23-37-16)34(14,15)30(32(35)36)31(25(4)5)39-40(26(6)7,27(8)9)28(10)11/h17-18,25-31H,1,19-23H2,2-16H3/t29-,30+,31+,35+/m0/s1
InChIKeyMTQSCJGSHHHNCE-UUCHVQSPSA-N
XLogP10.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.00
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The IUPAC name of (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one (CID 11649954) is (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one.
What is the SMILES notation for (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The canonical SMILES for (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is C=C[C@@]1(CC=C(C)C)C[C@H](CCC(C)(C)OCOC)C(C)(C)[C@H]([C@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C)C1=O.
What is the InChIKey of (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
The InChIKey is MTQSCJGSHHHNCE-UUCHVQSPSA-N. The full InChI is InChI=1S/C35H66O4Si/c1-17-35(21-18-24(2)3)22-29(19-20-33(12,13)38-23-37-16)34(14,15)30(32(35)36)31(25(4)5)39-40(26(6)7,27(8)9)28(10)11/h17-18,25-31H,1,19-23H2,2-16H3/t29-,30+,31+,35+/m0/s1.
What are the key properties of (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one?
(2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one has a molecular weight of 579.00 g/mol, XLogP of 10.14, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-2-ethenyl-4-[3-(methoxymethoxy)-3-methylbutyl]-5,5-dimethyl-2-(3-methylbut-2-enyl)-6-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one is sourced from PubChem (CID 11649954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).