(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal

C47H98O9Si4 — CID 10557726

IUPAC(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal
SMILESCO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O
InChIInChI=1S/C47H98O9Si4/c1-32(31-48)39(56-60(25,26)45(13,14)15)34(3)36(54-58(21,22)43(7,8)9)29-37(50-18)40-41(49)46(16,17)47(53-40)30-38(55-59(23,24)44(10,11)12)33(2)35(52-47)27-28-51-57(19,20)42(4,5)6/h31-41,49H,27-30H2,1-26H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,47-/m1/s1
InChIKeySXUJKTOQDBFVKF-METPNYAFSA-N
MW919.64 g/mol
LogP12.35
Rot. Bonds18

About (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal

(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal (PubChem CID 10557726) has the molecular formula C47H98O9Si4 and a molecular weight of 919.64 g/mol. Its IUPAC name is (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal.

Molecular Properties

Compound Name(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal
PubChem CID10557726
Molecular FormulaC47H98O9Si4
Molecular Weight919.64 g/mol
Exact Mass918.63
IUPAC Name(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal
SMILESCO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O
InChIInChI=1S/C47H98O9Si4/c1-32(31-48)39(56-60(25,26)45(13,14)15)34(3)36(54-58(21,22)43(7,8)9)29-37(50-18)40-41(49)46(16,17)47(53-40)30-38(55-59(23,24)44(10,11)12)33(2)35(52-47)27-28-51-57(19,20)42(4,5)6/h31-41,49H,27-30H2,1-26H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,47-/m1/s1
InChIKeySXUJKTOQDBFVKF-METPNYAFSA-N
XLogP12.35
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.64
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal?
The IUPAC name of (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal (CID 10557726) is (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal.
What is the SMILES notation for (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal?
The canonical SMILES for (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal is CO[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)C=O)[C@H]1O[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CCO[Si](C)(C)C(C)(C)C)O2)C(C)(C)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal?
The InChIKey is SXUJKTOQDBFVKF-METPNYAFSA-N. The full InChI is InChI=1S/C47H98O9Si4/c1-32(31-48)39(56-60(25,26)45(13,14)15)34(3)36(54-58(21,22)43(7,8)9)29-37(50-18)40-41(49)46(16,17)47(53-40)30-38(55-59(23,24)44(10,11)12)33(2)35(52-47)27-28-51-57(19,20)42(4,5)6/h31-41,49H,27-30H2,1-26H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,47-/m1/s1.
What are the key properties of (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal?
(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal has a molecular weight of 919.64 g/mol, XLogP of 12.35, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal is sourced from PubChem (CID 10557726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).