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

C32H64O5Si2 — CID 11813931

IUPAC(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@H](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)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O5Si2/c1-15-26(22-34-38(11,12)30(5,6)7)16-17-28-25(4)27(33)21-32(35-28)19-18-23(2)29(36-32)20-24(3)37-39(13,14)31(8,9)10/h23-26,28-29H,15-22H2,1-14H3/t23-,24+,25-,26+,28-,29-,32-/m0/s1
InChIKeyQYUSSHWZGBGFSU-PBAJCTKYSA-N
MW585.03 g/mol
LogP9.12
Rot. Bonds11

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

(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one (PubChem CID 11813931) has the molecular formula C32H64O5Si2 and a molecular weight of 585.03 g/mol. Its IUPAC name is (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one.

Molecular Properties

Compound Name(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
PubChem CID11813931
Molecular FormulaC32H64O5Si2
Molecular Weight585.03 g/mol
Exact Mass584.43
IUPAC Name(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one
SMILESCC[C@H](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)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H64O5Si2/c1-15-26(22-34-38(11,12)30(5,6)7)16-17-28-25(4)27(33)21-32(35-28)19-18-23(2)29(36-32)20-24(3)37-39(13,14)31(8,9)10/h23-26,28-29H,15-22H2,1-14H3/t23-,24+,25-,26+,28-,29-,32-/m0/s1
InChIKeyQYUSSHWZGBGFSU-PBAJCTKYSA-N
XLogP9.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.03
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6R)-6-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-methoxyoxane-3-carboxylate
CID 13995303
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
1-[(2R,4S,5R,6R)-2-methoxy-5-methyl-6-propan-2-yl-4-triethylsilyloxyoxan-2-yl]propan-2-one
CID 102522910
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250
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
2-[4-[Tert-butyl(dimethyl)silyl]oxy-1,7-dioxaspiro[5.5]undecan-11-yl]acetaldehyde
CID 21246038
1-[(1S,2'S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-4',14-dimethyl-3'-triethylsilyloxyspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-yl]propan-2-one
CID 157141482
tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10532222
(2R,6S,8S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-2,8-dimethyl-1,7-dioxaspiro[5.5]undecan-4-one
CID 10544284
tert-butyl 2-[(2R,4S,6S,8R,10S)-10-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(3S)-3-methyl-2-oxo-4-triethylsilyloxybutyl]-4-triethylsilyloxy-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 10605154

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The IUPAC name of (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one (CID 11813931) is (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one.
What is the SMILES notation for (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The canonical SMILES for (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one is CC[C@H](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)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
The InChIKey is QYUSSHWZGBGFSU-PBAJCTKYSA-N. The full InChI is InChI=1S/C32H64O5Si2/c1-15-26(22-34-38(11,12)30(5,6)7)16-17-28-25(4)27(33)21-32(35-28)19-18-23(2)29(36-32)20-24(3)37-39(13,14)31(8,9)10/h23-26,28-29H,15-22H2,1-14H3/t23-,24+,25-,26+,28-,29-,32-/m0/s1.
What are the key properties of (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one?
(2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one has a molecular weight of 585.03 g/mol, XLogP of 9.12, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R,8S,9R)-8-[(3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pentyl]-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-one is sourced from PubChem (CID 11813931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).