(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one

C23H41ClO8Si — CID 101424036

IUPAC(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one
SMILESCO[C@@H]1C[C@](O)(CC[C@H](C)C(=O)C[C@@H]2OC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1Cl
InChIInChI=1S/C23H41ClO8Si/c1-14(8-9-23(28)12-18(29-5)21(24)19(13-25)31-23)15(26)10-16-17(11-20(27)30-16)32-33(6,7)22(2,3)4/h14,16-19,21,25,28H,8-13H2,1-7H3/t14-,16-,17-,18+,19+,21-,23-/m0/s1
InChIKeyDKAFJWHNBZZQDX-XEJLEEPMSA-N
MW509.11 g/mol
LogP3.16
Rot. Bonds10

About (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one

(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one (PubChem CID 101424036) has the molecular formula C23H41ClO8Si and a molecular weight of 509.11 g/mol. Its IUPAC name is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one
PubChem CID101424036
Molecular FormulaC23H41ClO8Si
Molecular Weight509.11 g/mol
Exact Mass508.23
IUPAC Name(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one
SMILESCO[C@@H]1C[C@](O)(CC[C@H](C)C(=O)C[C@@H]2OC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1Cl
InChIInChI=1S/C23H41ClO8Si/c1-14(8-9-23(28)12-18(29-5)21(24)19(13-25)31-23)15(26)10-16-17(11-20(27)30-16)32-33(6,7)22(2,3)4/h14,16-19,21,25,28H,8-13H2,1-7H3/t14-,16-,17-,18+,19+,21-,23-/m0/s1
InChIKeyDKAFJWHNBZZQDX-XEJLEEPMSA-N
XLogP3.16
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.11
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S,6R,7R)-4-[(1S)-2-[(3aR,5S,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-7-chloro-6-(methoxymethoxy)-2,8-dioxabicyclo[3.2.1]octan-3-one
CID 9984738
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5-chloro-3-hydroxy-4-(methoxymethoxy)hexanoate
CID 10032556
methyl (2S,3R)-4-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2R,3S,4S)-4-chloro-5-hydroxy-3-(methoxymethoxy)oxolan-2-yl]-3-hydroxybutanoate
CID 10076756
(1S,4S,5R,6S,7S)-4-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-7-chloro-6-(methoxymethoxy)-2,8-dioxabicyclo[3.2.1]octan-3-one
CID 10347198
methyl (2S,3R,4S,5R)-2-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-5-chloro-3,6-dihydroxy-4-(methoxymethoxy)hexanoate
CID 10370846
(1S,5S,8R,10R,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione
CID 11168897
(3S,4R,5S)-3-[(1R)-2-[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxyethyl]-5-[(1R)-1-chloro-2-hydroxyethyl]-4-hydroxyoxolan-2-one
CID 11755590
(1S,5S,8R,10S,14S,16S,17S)-6-hydroxy-10,17,19,19-tetramethyl-16-tri(propan-2-yl)silyloxy-4,7,18-trioxatricyclo[12.3.1.15,8]nonadecane-3,11,12-trione
CID 135722626

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one?
The IUPAC name of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one (CID 101424036) is (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one?
The canonical SMILES for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one is CO[C@@H]1C[C@](O)(CC[C@H](C)C(=O)C[C@@H]2OC(=O)C[C@@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO)[C@H]1Cl.
What is the InChIKey of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one?
The InChIKey is DKAFJWHNBZZQDX-XEJLEEPMSA-N. The full InChI is InChI=1S/C23H41ClO8Si/c1-14(8-9-23(28)12-18(29-5)21(24)19(13-25)31-23)15(26)10-16-17(11-20(27)30-16)32-33(6,7)22(2,3)4/h14,16-19,21,25,28H,8-13H2,1-7H3/t14-,16-,17-,18+,19+,21-,23-/m0/s1.
What are the key properties of (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one?
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one has a molecular weight of 509.11 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3S)-5-[(2S,4R,5S,6R)-5-chloro-2-hydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]-3-methyl-2-oxopentyl]oxolan-2-one is sourced from PubChem (CID 101424036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).