(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]butan-1-ol

C19H38O5Si — CID 159648775

IUPAC(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]butan-1-ol
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CCO
InChIInChI=1S/C19H38O5Si/c1-13(9-10-20)17-15(21-8)11-14-16(23-17)12-22-25(24-14,18(2,3)4)19(5,6)7/h13-17,20H,9-12H2,1-8H3/t13-,14+,15-,16?,17-/m0/s1
InChIKeyMRHKFYBHCFONSN-HTYVYXPBSA-N
MW374.59 g/mol
LogP3.64
Rot. Bonds4

About (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]butan-1-ol

(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]butan-1-ol (PubChem CID 159648775) has the molecular formula C19H38O5Si and a molecular weight of 374.59 g/mol. Its IUPAC name is (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]butan-1-ol.

Molecular Properties

Compound Name(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]butan-1-ol
PubChem CID159648775
Molecular FormulaC19H38O5Si
Molecular Weight374.59 g/mol
Exact Mass374.25
IUPAC Name(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]butan-1-ol
SMILESCO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CCO
InChIInChI=1S/C19H38O5Si/c1-13(9-10-20)17-15(21-8)11-14-16(23-17)12-22-25(24-14,18(2,3)4)19(5,6)7/h13-17,20H,9-12H2,1-8H3/t13-,14+,15-,16?,17-/m0/s1
InChIKeyMRHKFYBHCFONSN-HTYVYXPBSA-N
XLogP3.64
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]butan-1-ol?
The IUPAC name of (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]butan-1-ol (CID 159648775) is (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]butan-1-ol.
What is the SMILES notation for (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]butan-1-ol?
The canonical SMILES for (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]butan-1-ol is CO[C@H]1C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OCC2O[C@H]1[C@@H](C)CCO.
What is the InChIKey of (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]butan-1-ol?
The InChIKey is MRHKFYBHCFONSN-HTYVYXPBSA-N. The full InChI is InChI=1S/C19H38O5Si/c1-13(9-10-20)17-15(21-8)11-14-16(23-17)12-22-25(24-14,18(2,3)4)19(5,6)7/h13-17,20H,9-12H2,1-8H3/t13-,14+,15-,16?,17-/m0/s1.
What are the key properties of (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]butan-1-ol?
(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]butan-1-ol has a molecular weight of 374.59 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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]butan-1-ol is sourced from PubChem (CID 159648775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).