(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one

C29H38O4Si — CID 24756174

IUPAC(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one
SMILESCC(C)(C)[Si](OCCC[C@@H]1/C=C\C(=O)C[C@H]2OCCC[C@@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38O4Si/c1-29(2,3)34(25-13-6-4-7-14-25,26-15-8-5-9-16-26)32-21-10-12-24-19-18-23(30)22-28-27(33-24)17-11-20-31-28/h4-9,13-16,18-19,24,27-28H,10-12,17,20-22H2,1-3H3/b19-18-/t24-,27+,28-/m1/s1
InChIKeyFIUVBPQDGLPKLN-VWGVWHRRSA-N
MW478.71 g/mol
LogP4.80
Rot. Bonds7

About (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one

(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one (PubChem CID 24756174) has the molecular formula C29H38O4Si and a molecular weight of 478.71 g/mol. Its IUPAC name is (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one.

Molecular Properties

Compound Name(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one
PubChem CID24756174
Molecular FormulaC29H38O4Si
Molecular Weight478.71 g/mol
Exact Mass478.25
IUPAC Name(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one
SMILESCC(C)(C)[Si](OCCC[C@@H]1/C=C\C(=O)C[C@H]2OCCC[C@@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H38O4Si/c1-29(2,3)34(25-13-6-4-7-14-25,26-15-8-5-9-16-26)32-21-10-12-24-19-18-23(30)22-28-27(33-24)17-11-20-31-28/h4-9,13-16,18-19,24,27-28H,10-12,17,20-22H2,1-3H3/b19-18-/t24-,27+,28-/m1/s1
InChIKeyFIUVBPQDGLPKLN-VWGVWHRRSA-N
XLogP4.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.71
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one with MolForge

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Related Compounds

(2S,3S,4aR,8aR)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
CID 10646782
tert-butyl-[3-[(2S,3S)-3-methoxyoxan-2-yl]propoxy]-diphenylsilane
CID 23240942
CID 101368247
CID 101368247
6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-2-cyclohexyl-2,3-dihydropyran-4-one
CID 53392022
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
(3aS,4S,6aR)-4-[6-[tert-butyl(diphenyl)silyl]oxyhexyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11167187
(1S)-1-[(3aR,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]-2-[(2R,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxiran-2-yl]ethanol
CID 135010313
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
(2R,4aR,6S,9Z,10aS)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(4-methoxyphenyl)-4,4a,8,10a-tetrahydro-[1,3]dioxino[5,4-b]oxocin-7-one
CID 52937203
(3R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,6-dihydro-2H-pyran-3-ol
CID 101438231
tert-butyl-[19-(oxan-2-yloxy)nonadeca-5,14-diynoxy]-diphenylsilane
CID 145367352
4-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-4-methylcyclopent-2-en-1-one
CID 11091100

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one?
The IUPAC name of (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one (CID 24756174) is (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one.
What is the SMILES notation for (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one?
The canonical SMILES for (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one is CC(C)(C)[Si](OCCC[C@@H]1/C=C\C(=O)C[C@H]2OCCC[C@@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one?
The InChIKey is FIUVBPQDGLPKLN-VWGVWHRRSA-N. The full InChI is InChI=1S/C29H38O4Si/c1-29(2,3)34(25-13-6-4-7-14-25,26-15-8-5-9-16-26)32-21-10-12-24-19-18-23(30)22-28-27(33-24)17-11-20-31-28/h4-9,13-16,18-19,24,27-28H,10-12,17,20-22H2,1-3H3/b19-18-/t24-,27+,28-/m1/s1.
What are the key properties of (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one?
(4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one has a molecular weight of 478.71 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,7Z,10aR)-6-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3,4,4a,6,10,10a-hexahydro-2H-pyrano[3,2-b]oxocin-9-one is sourced from PubChem (CID 24756174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).