(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

C36H62O7Si — CID 177497267

IUPAC(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C36H62O7Si/c1-22(30-25(4)33(27(6)34(38)39)42-36(11,12)41-30)20-23(2)31(43-44(13,14)35(8,9)10)26(5)32(24(3)28(7)37)40-21-29-18-16-15-17-19-29/h15-19,22,24-28,30-33,37H,2,20-21H2,1,3-14H3,(H,38,39)/t22-,24-,25+,26-,27+,28+,30-,31+,32-,33-/m0/s1
InChIKeyQMLIXYXRMXKYPW-HJXKEFMKSA-N
MW634.97 g/mol
LogP8.07
Rot. Bonds15

About (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 177497267) has the molecular formula C36H62O7Si and a molecular weight of 634.97 g/mol. Its IUPAC name is (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID177497267
Molecular FormulaC36H62O7Si
Molecular Weight634.97 g/mol
Exact Mass634.43
IUPAC Name(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O
InChIInChI=1S/C36H62O7Si/c1-22(30-25(4)33(27(6)34(38)39)42-36(11,12)41-30)20-23(2)31(43-44(13,14)35(8,9)10)26(5)32(24(3)28(7)37)40-21-29-18-16-15-17-19-29/h15-19,22,24-28,30-33,37H,2,20-21H2,1,3-14H3,(H,38,39)/t22-,24-,25+,26-,27+,28+,30-,31+,32-,33-/m0/s1
InChIKeyQMLIXYXRMXKYPW-HJXKEFMKSA-N
XLogP8.07
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 58.07
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'}

Analyze (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid with MolForge

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Related Compounds

(5S,6R,7R,8R)-7-[tert-butyl(dimethyl)silyl]oxy-6-methyl-8-[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]non-1-en-5-ol
CID 71697287
(2S,4S,7R)-2-[tert-butyl(dimethyl)silyl]oxy-6-methylidene-7-phenylmethoxyoctan-4-ol
CID 101358520
(3R,4R)-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 101484701
(2S,5S,6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-3-methylidene-1-phenylmethoxynonan-5-ol
CID 101258878
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
(2S)-2-[(4S,5R,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethoxyethyl]-2,2-dimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]-2-phenylmethoxyacetaldehyde
CID 135021155
(2S)-2-[(4R,5R,6S)-6-[(2S)-4-[(2S,4R,5R,6S)-6-[(2S,3R,4S,5S)-3-[(4-methoxyphenyl)methoxy]-4-methyl-5-phenylmethoxyhexan-2-yl]-5-methyl-2-(2,4,6-trimethylphenyl)-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11366361
(2R)-2-[(4S,5R,6S)-6-[(2S,4R)-5-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
CID 11502718
methyl (2R,3R,4S,5R)-2-[tert-butyl(dimethyl)silyl]oxy-6,6-bis(ethylsulfanyl)-3-hydroxy-4,5-bis(phenylmethoxy)hexanoate
CID 101383914
tert-butyl-dimethyl-[(3S,4S)-4-phenylmethoxypent-1-en-3-yl]oxysilane
CID 138976638
(1S)-1-[(4S,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethanol
CID 177392606
ethyl (3R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]propanoate
CID 11365295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (CID 177497267) is (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is C=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](OCc1ccccc1)[C@@H](C)[C@@H](C)O.
What is the InChIKey of (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is QMLIXYXRMXKYPW-HJXKEFMKSA-N. The full InChI is InChI=1S/C36H62O7Si/c1-22(30-25(4)33(27(6)34(38)39)42-36(11,12)41-30)20-23(2)31(43-44(13,14)35(8,9)10)26(5)32(24(3)28(7)37)40-21-29-18-16-15-17-19-29/h15-19,22,24-28,30-33,37H,2,20-21H2,1,3-14H3,(H,38,39)/t22-,24-,25+,26-,27+,28+,30-,31+,32-,33-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
(2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 634.97 g/mol, XLogP of 8.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R,6S)-6-[(2S,5S,6R,7S,8S,9R)-5-[tert-butyl(dimethyl)silyl]oxy-9-hydroxy-6,8-dimethyl-4-methylidene-7-phenylmethoxydecan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 177497267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).