(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one

C18H34O5Si — CID 161278313

IUPAC(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H34O5Si/c1-11(12(2)19)16-13(20)9-14-15(22-16)10-21-24(23-14,17(3,4)5)18(6,7)8/h11,13-16,20H,9-10H2,1-8H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyVESUSYHVPWQGEZ-ZIRHEVKLSA-N
MW358.55 g/mol
LogP3.19
Rot. Bonds2

About (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one

(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one (PubChem CID 161278313) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
PubChem CID161278313
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one
SMILESCC(=O)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O
InChIInChI=1S/C18H34O5Si/c1-11(12(2)19)16-13(20)9-14-15(22-16)10-21-24(23-14,17(3,4)5)18(6,7)8/h11,13-16,20H,9-10H2,1-8H3/t11-,13+,14-,15-,16+/m1/s1
InChIKeyVESUSYHVPWQGEZ-ZIRHEVKLSA-N
XLogP3.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl (1R,3S,4S,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954308
ethyl (1R,3S,4S,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 57954316
(1R,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69013394
(1R,4R,5S,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 69084506
ethyl (1R,3S,4R,5S,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 86635752
methyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 90787308
ethyl (1R,3S,4R,5S,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylate
CID 90839905
(1R,4R,5R,6R,7R)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 140542869
(1R,4R,5R,6R,7S)-9,9-ditert-butyl-6-hydroxy-2,8,10-trioxa-9-silatricyclo[5.4.0.03,5]undecane-4-carboxylic acid
CID 140587407
(2S)-2-[(4aR,6R,7S,8aR)-2,2-ditert-butyl-7-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 142514536
(2S)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-triethylsilyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]propanal
CID 149542423
(3S)-3-[(6S,7S,8aR)-2,2-ditert-butyl-7-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butanoic acid
CID 158001175

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one?
The IUPAC name of (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one (CID 161278313) is (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one.
What is the SMILES notation for (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one?
The canonical SMILES for (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one is CC(=O)[C@@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.
What is the InChIKey of (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one?
The InChIKey is VESUSYHVPWQGEZ-ZIRHEVKLSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-11(12(2)19)16-13(20)9-14-15(22-16)10-21-24(23-14,17(3,4)5)18(6,7)8/h11,13-16,20H,9-10H2,1-8H3/t11-,13+,14-,15-,16+/m1/s1.
What are the key properties of (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one?
(3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one has a molecular weight of 358.55 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]butan-2-one is sourced from PubChem (CID 161278313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).