[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

C23H38O8Si — CID 101250382

IUPAC[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)OC1=C[C@H](/C=C2\CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H38O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h10-11,16,18-21,24,26H,8-9,12-13H2,1-7H3/b15-10+/t16-,18+,19+,20-,21-/m0/s1
InChIKeySNQDUDJUQBCBMQ-RQTXCMCVSA-N
MW470.64 g/mol
LogP2.73
Rot. Bonds3

About [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate

[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (PubChem CID 101250382) has the molecular formula C23H38O8Si and a molecular weight of 470.64 g/mol. Its IUPAC name is [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
PubChem CID101250382
Molecular FormulaC23H38O8Si
Molecular Weight470.64 g/mol
Exact Mass470.23
IUPAC Name[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
SMILESCC(=O)OC1=C[C@H](/C=C2\CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12
InChIInChI=1S/C23H38O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h10-11,16,18-21,24,26H,8-9,12-13H2,1-7H3/b15-10+/t16-,18+,19+,20-,21-/m0/s1
InChIKeySNQDUDJUQBCBMQ-RQTXCMCVSA-N
XLogP2.73
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl)methylidene]-2-(hydroxymethyl)oxan-3-ol
CID 134864925
(4aR,8R,8aS)-2,2-ditert-butyl-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-ol;[(2R,3S,4R)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 165077032
[(4aR,6S,8aR)-2,2-ditert-butyl-6-[[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-yl]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate
CID 101250381

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The IUPAC name of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate (CID 101250382) is [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate.
What is the SMILES notation for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The canonical SMILES for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is CC(=O)OC1=C[C@H](/C=C2\CCO[C@H](CO)[C@H]2O)O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]12.
What is the InChIKey of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
The InChIKey is SNQDUDJUQBCBMQ-RQTXCMCVSA-N. The full InChI is InChI=1S/C23H38O8Si/c1-14(25)29-17-11-16(10-15-8-9-27-18(12-24)20(15)26)30-19-13-28-32(22(2,3)4,23(5,6)7)31-21(17)19/h10-11,16,18-21,24,26H,8-9,12-13H2,1-7H3/b15-10+/t16-,18+,19+,20-,21-/m0/s1.
What are the key properties of [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate?
[(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate has a molecular weight of 470.64 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,8aR)-2,2-ditert-butyl-6-[(E)-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)oxan-4-ylidene]methyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl] acetate is sourced from PubChem (CID 101250382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).