4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C35H58O7Si — CID 90904407

IUPAC4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(CC(C=CC[C@@H](O)[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1
InChIInChI=1S/C35H58O7Si/c1-24(2)43(25(3)4,26(5)6)42-31(17-12-18-32(36)33-23-39-35(9,10)41-33)22-28(8)20-27(7)21-30-16-11-14-29(40-30)15-13-19-34(37)38/h11-12,14,17,24-27,29-33,36H,8,15-16,18,20-23H2,1-7,9-10H3,(H,37,38)/t27-,29-,30-,31?,32+,33-/m0/s1
InChIKeyBHTUNSFMIOEXKV-OLZVRNTQSA-N
MW618.93 g/mol
LogP7.56
Rot. Bonds16

About 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 90904407) has the molecular formula C35H58O7Si and a molecular weight of 618.93 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
PubChem CID90904407
Molecular FormulaC35H58O7Si
Molecular Weight618.93 g/mol
Exact Mass618.40
IUPAC Name4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C(CC(C=CC[C@@H](O)[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1
InChIInChI=1S/C35H58O7Si/c1-24(2)43(25(3)4,26(5)6)42-31(17-12-18-32(36)33-23-39-35(9,10)41-33)22-28(8)20-27(7)21-30-16-11-14-29(40-30)15-13-19-34(37)38/h11-12,14,17,24-27,29-33,36H,8,15-16,18,20-23H2,1-7,9-10H3,(H,37,38)/t27-,29-,30-,31?,32+,33-/m0/s1
InChIKeyBHTUNSFMIOEXKV-OLZVRNTQSA-N
XLogP7.56
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.93
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid with MolForge

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Related Compounds

4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11204988
(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
CID 15953632
(1r,3r,7r,8z,10s,11z,13s,14r)-11-({[t-Butyl-(dimethyl)silyl]oxy}methyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129751751
(1r,3s,7s,8z,10s,11z,13s,14r)-11-(t-Butyldimethylsilyloxymethyl)-5,5,7,14-tetramethyl-4,6-dioxatricyclo[11,4,0,0 3,7]heptadeca-8,11,15-trien-10-ol
CID 129757626
(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954551
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-hydroxybut-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 57660040
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026936
(1R,7S,9E,15S,17R)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-15-methyl-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59026967
4-[(2R,6R)-2-[(2S,7E,10S,11S,12E)-6-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-11-methoxy-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59026975
4-[(2R,6R)-2-[(E,2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 59027058
(1R,7S,9E,15S,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 59027076

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The IUPAC name of 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 90904407) is 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C(CC(C=CC[C@@H](O)[C@@H]1COC(C)(C)O1)O[Si](C(C)C)(C(C)C)C(C)C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The InChIKey is BHTUNSFMIOEXKV-OLZVRNTQSA-N. The full InChI is InChI=1S/C35H58O7Si/c1-24(2)43(25(3)4,26(5)6)42-31(17-12-18-32(36)33-23-39-35(9,10)41-33)22-28(8)20-27(7)21-30-16-11-14-29(40-30)15-13-19-34(37)38/h11-12,14,17,24-27,29-33,36H,8,15-16,18,20-23H2,1-7,9-10H3,(H,37,38)/t27-,29-,30-,31?,32+,33-/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 618.93 g/mol, XLogP of 7.56, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,10R)-10-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10-hydroxy-2-methyl-4-methylidene-6-tri(propan-2-yl)silyloxydec-7-enyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 90904407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).