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

C35H58O7Si — CID 59027058

IUPAC4-[(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
SMILESC=C(CC(/C=C/C[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)/b17-12+/t27-,29-,30-,31?,32+,33-/m0/s1
InChIKeyBHTUNSFMIOEXKV-HVKZFCMHSA-N
MW618.93 g/mol
LogP7.56
Rot. Bonds16

About 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

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 (PubChem CID 59027058) has the molecular formula C35H58O7Si and a molecular weight of 618.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID59027058
Molecular FormulaC35H58O7Si
Molecular Weight618.93 g/mol
Exact Mass618.40
IUPAC Name4-[(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
SMILESC=C(CC(/C=C/C[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)/b17-12+/t27-,29-,30-,31?,32+,33-/m0/s1
InChIKeyBHTUNSFMIOEXKV-HVKZFCMHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(CC(/C=C/C[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-[(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?
The InChIKey is BHTUNSFMIOEXKV-HVKZFCMHSA-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)/b17-12+/t27-,29-,30-,31?,32+,33-/m0/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 59027058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).