(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one

C26H50O5Si — CID 11091916

IUPAC(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)CC(=O)[C@@H]1C
InChIInChI=1S/C26H50O5Si/c1-10-21(17-27)11-12-23-20(4)22(28)16-26(29-23)14-13-18(2)24(30-26)15-19(3)31-32(8,9)25(5,6)7/h18-21,23-24,27H,10-17H2,1-9H3/t18-,19+,20-,21+,23-,24-,26-/m0/s1
InChIKeyKTDITJOAQNJOJG-QOZYVPCJSA-N
MW470.77 g/mol
LogP6.09
Rot. Bonds9

About (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one

(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one (PubChem CID 11091916) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID11091916
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Name(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)CC(=O)[C@@H]1C
InChIInChI=1S/C26H50O5Si/c1-10-21(17-27)11-12-23-20(4)22(28)16-26(29-23)14-13-18(2)24(30-26)15-19(3)31-32(8,9)25(5,6)7/h18-21,23-24,27H,10-17H2,1-9H3/t18-,19+,20-,21+,23-,24-,26-/m0/s1
InChIKeyKTDITJOAQNJOJG-QOZYVPCJSA-N
XLogP6.09
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,6S,8R,10S)-3-[tert-butyl(dimethyl)silyl]oxy-4,6,8,10-tetramethyl-11-(oxan-2-yloxy)undecanoic acid
CID 11248466
methyl 2-[(2R,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2S)-3-[(2R,3S,6S)-6-[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]-3-methyloxan-2-yl]-2-hydroxypropyl]oxan-2-yl]acetate
CID 101216701
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
1-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]propan-2-one
CID 134969675
2,3-dimethyl-6-[(2S,3R)-4-methyl-3-triethylsilyloxypentan-2-yl]-4-oxooxan-2-olate
CID 134969677
3-[(4R,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]butan-2-one
CID 134969856
Ethyl 3-hydroxy-16-(oxan-2-yloxy)-2-(trimethylsilylmethyl)hexadecanoate
CID 10074163
Ethyl 3-hydroxy-12-(oxan-2-yloxy)-2-(trimethylsilylmethyl)dodecanoate
CID 10477822
methyl 2-[(2S,3S,4S,6R)-6-(2-hydroxyethyl)-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11222974
methyl 2-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 10449462
methyl 2-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 10449463

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The IUPAC name of (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one (CID 11091916) is (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one.
What is the SMILES notation for (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The canonical SMILES for (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one is CC[C@@H](CO)CC[C@@H]1O[C@]2(CC[C@H](C)[C@H](C[C@@H](C)O[Si](C)(C)C(C)(C)C)O2)CC(=O)[C@@H]1C.
What is the InChIKey of (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The InChIKey is KTDITJOAQNJOJG-QOZYVPCJSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-10-21(17-27)11-12-23-20(4)22(28)16-26(29-23)14-13-18(2)24(30-26)15-19(3)31-32(8,9)25(5,6)7/h18-21,23-24,27H,10-17H2,1-9H3/t18-,19+,20-,21+,23-,24-,26-/m0/s1.
What are the key properties of (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
(2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one has a molecular weight of 470.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,8S,9R)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-8-[(3R)-3-(hydroxymethyl)pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one is sourced from PubChem (CID 11091916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).