2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

C31H58O7Si — CID 11376557

IUPAC2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESC=C[C@@H](O)C(C)(C)[C@H](O)C[C@@H](C)[C@@H](O)C(=C)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O)O1
InChIInChI=1S/C31H58O7Si/c1-13-27(32)31(11,12)28(33)15-22(9)30(36)21(8)14-24-16-26(23(10)25(37-24)17-29(34)35)38-39(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32-33,36H,1,8,14-17H2,2-7,9-12H3,(H,34,35)/t22-,23+,24-,25+,26+,27-,28-,30+/m1/s1
InChIKeyIKSMUCBGHNPFNF-HLHBSKFESA-N
MW570.88 g/mol
LogP6.08
Rot. Bonds16

About 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid

2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (PubChem CID 11376557) has the molecular formula C31H58O7Si and a molecular weight of 570.88 g/mol. Its IUPAC name is 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
PubChem CID11376557
Molecular FormulaC31H58O7Si
Molecular Weight570.88 g/mol
Exact Mass570.40
IUPAC Name2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid
SMILESC=C[C@@H](O)C(C)(C)[C@H](O)C[C@@H](C)[C@@H](O)C(=C)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O)O1
InChIInChI=1S/C31H58O7Si/c1-13-27(32)31(11,12)28(33)15-22(9)30(36)21(8)14-24-16-26(23(10)25(37-24)17-29(34)35)38-39(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32-33,36H,1,8,14-17H2,2-7,9-12H3,(H,34,35)/t22-,23+,24-,25+,26+,27-,28-,30+/m1/s1
InChIKeyIKSMUCBGHNPFNF-HLHBSKFESA-N
XLogP6.08
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.88
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-2-hydroxy-4-methylpent-3-enyl]-3,5-dimethyloxan-2-one
CID 11291256
ethyl (E,2S,3S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-2,4,4,6-tetramethyltetradec-6-enoate
CID 10838207
(1S,5R,7R,9R,10S,13R,15S,16S)-5-ethenyl-7,10-dihydroxy-6,6,9,16-tetramethyl-11-methylidene-15-tri(propan-2-yl)silyloxy-4,17-dioxabicyclo[11.3.1]heptadecan-3-one
CID 11341876
(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5S,6R)-2,2,5-trimethyl-6-[(2S)-pent-4-en-2-yl]-1,3-dioxan-4-yl]pentanoic acid
CID 44254187
ethyl (E,3S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 71601426
ethyl (E,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,2,4,6-tetramethyloct-6-enoate
CID 102104116
(4S,6S)-4-hydroxy-6-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]oxan-2-one
CID 134918877
(4S,6S)-6-((4R,8S,E)-8-hydroxy-4-((triethylsilyl)oxy)undeca-6,10-dien-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865233
methyl 2-[(2S,3S,4S,6R)-6-[(E,2S)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847077
methyl 2-[(2S,3S,4S,6R)-6-[(E,2R)-2-hydroxypent-3-enyl]-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11847078
(3R,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-[(2S,3Z,5S,6S,7S,8Z,11S,12R,13R,14S,15S,16Z)-2,6,12-tris[[tert-butyl(dimethyl)silyl]oxy]-14-hydroxy-5,7,9,11,13,15-hexamethylnonadeca-3,8,16,18-tetraenyl]oxan-2-one
CID 10953175
[(1S,3R,6S,7R,8S,8aS)-8-[2-[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-6-oxooxan-2-yl]ethyl]-6-hydroxy-3-(hydroxymethyl)-7-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 18637404

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid (CID 11376557) is 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is C=C[C@@H](O)C(C)(C)[C@H](O)C[C@@H](C)[C@@H](O)C(=C)C[C@@H]1C[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@@H](C)[C@H](CC(=O)O)O1.
What is the InChIKey of 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
The InChIKey is IKSMUCBGHNPFNF-HLHBSKFESA-N. The full InChI is InChI=1S/C31H58O7Si/c1-13-27(32)31(11,12)28(33)15-22(9)30(36)21(8)14-24-16-26(23(10)25(37-24)17-29(34)35)38-39(18(2)3,19(4)5)20(6)7/h13,18-20,22-28,30,32-33,36H,1,8,14-17H2,2-7,9-12H3,(H,34,35)/t22-,23+,24-,25+,26+,27-,28-,30+/m1/s1.
What are the key properties of 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid?
2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid has a molecular weight of 570.88 g/mol, XLogP of 6.08, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S,4S,6R)-3-methyl-6-[(3R,4R,6R,8R)-3,6,8-trihydroxy-4,7,7-trimethyl-2-methylidenedec-9-enyl]-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetic acid is sourced from PubChem (CID 11376557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).