2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde

C32H54O7Si2 — CID 134852542

IUPAC2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2CC[C@H](CC=O)O[C@H]12
InChIInChI=1S/C32H54O7Si2/c1-31(2,3)40(7,8)38-27-25(21-34-20-22-14-12-11-13-15-22)37-29-28(27)36-24-17-16-23(18-19-33)35-26(24)30(29)39-41(9,10)32(4,5)6/h11-15,19,23-30H,16-18,20-21H2,1-10H3/t23-,24+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKeyPDARSSVSNNVDNW-VEWOESKISA-N
MW606.95 g/mol
LogP6.66
Rot. Bonds10

About 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde

2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde (PubChem CID 134852542) has the molecular formula C32H54O7Si2 and a molecular weight of 606.95 g/mol. Its IUPAC name is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde
PubChem CID134852542
Molecular FormulaC32H54O7Si2
Molecular Weight606.95 g/mol
Exact Mass606.34
IUPAC Name2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2CC[C@H](CC=O)O[C@H]12
InChIInChI=1S/C32H54O7Si2/c1-31(2,3)40(7,8)38-27-25(21-34-20-22-14-12-11-13-15-22)37-29-28(27)36-24-17-16-23(18-19-33)35-26(24)30(29)39-41(9,10)32(4,5)6/h11-15,19,23-30H,16-18,20-21H2,1-10H3/t23-,24+,25-,26+,27+,28+,29-,30+/m1/s1
InChIKeyPDARSSVSNNVDNW-VEWOESKISA-N
XLogP6.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde with MolForge

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Related Compounds

2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
1-[(2R,4S,6R,8S,10S)-4-[tert-butyl(dimethyl)silyl]oxy-10-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]butan-2-one
CID 11318128
1-[(4aR,6S,7R,8aS)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-4-[(2R,3S,6R,7S)-6-methyl-6-phenylmethoxy-7-(phenylmethoxymethyl)-3-triethylsilyloxyoxepan-2-yl]butane-2,3-dione
CID 11366586
2-[(2R,3R,4R,4aS,6S,7R,8aS)-4a-methyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-3,4-bis(triethylsilyloxy)-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11693247
((2S,6S)-6-{(2R)-3-[(2R,4R,6S)-6-Allyl-4-(benzyloxy)tetrahydro-2H-pyran-2-yl]-2-methoxypropyl}tetrahydro-2H-pyran-2-yl)acetaldehyde
CID 24794365
2-[(2R,3S,4aR,6S,7R,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxy-2-(phenylmethoxymethyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetaldehyde
CID 71537128
1-[(4R,6R,8R,10S,13R)-13-[tert-butyl(dimethyl)silyl]oxy-13-methyl-10-(2-phenylmethoxyethyl)-5,7,9-trioxadispiro[5.1.58.26]pentadecan-4-yl]propan-2-one
CID 101152477
2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde
CID 134839373
1-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2R,3S,4R,5R)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxy-2-prop-2-enyloxolan-3-yl]propan-2-one
CID 134852250
ethyl 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
CID 134852541
(2S,3S,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[(4R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methoxyoxane-3-carbaldehyde
CID 134871202
3-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-3-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxypropyl]oxan-2-yl]propanal
CID 134939567

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde?
The IUPAC name of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde (CID 134852542) is 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde.
What is the SMILES notation for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde?
The canonical SMILES for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1[C@@H]2O[C@H](COCc3ccccc3)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[C@H]2CC[C@H](CC=O)O[C@H]12.
What is the InChIKey of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde?
The InChIKey is PDARSSVSNNVDNW-VEWOESKISA-N. The full InChI is InChI=1S/C32H54O7Si2/c1-31(2,3)40(7,8)38-27-25(21-34-20-22-14-12-11-13-15-22)37-29-28(27)36-24-17-16-23(18-19-33)35-26(24)30(29)39-41(9,10)32(4,5)6/h11-15,19,23-30H,16-18,20-21H2,1-10H3/t23-,24+,25-,26+,27+,28+,29-,30+/m1/s1.
What are the key properties of 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde?
2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde has a molecular weight of 606.95 g/mol, XLogP of 6.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(phenylmethoxymethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde is sourced from PubChem (CID 134852542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).