(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one

C26H34O4Si — CID 10343111

IUPAC(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCCC[C@@H]2C(=O)OC[C@@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(21-13-6-4-7-14-21,22-15-8-5-9-16-22)29-18-20-12-10-11-17-23-24(30-20)19-28-25(23)27/h4-9,13-16,20,23-24H,10-12,17-19H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyVCXUOORPNLSZNM-OYDLWJJNSA-N
MW438.64 g/mol
LogP4.06
Rot. Bonds5

About (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one

(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one (PubChem CID 10343111) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one.

Molecular Properties

Compound Name(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one
PubChem CID10343111
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one
SMILESCC(C)(C)[Si](OC[C@@H]1CCCC[C@@H]2C(=O)OC[C@@H]2O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(21-13-6-4-7-14-21,22-15-8-5-9-16-22)29-18-20-12-10-11-17-23-24(30-20)19-28-25(23)27/h4-9,13-16,20,23-24H,10-12,17-19H2,1-3H3/t20-,23-,24-/m0/s1
InChIKeyVCXUOORPNLSZNM-OYDLWJJNSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one with MolForge

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Related Compounds

Plakortolide ether
CID 10248725
Fenpicoxamid metabolite (X12314005)
CID 10754927
Plakortone L
CID 51042627
(4R,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2Z,5E)-octa-2,5-dienyl]oxolan-2-one
CID 11374293
(4R,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyloxolan-2-one
CID 11639253
propan-2-yl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylpentanoate
CID 58567270
Plakortone P
CID 51042629
(3aR,4R,5S,6aS)-5-fluoro-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70670666
[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1-fluoro-1-methyl-ethyl)tetrahydrofuran-2-yl]acetate
CID 131737115
2-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(2-fluoropropan-2-yl)oxolan-2-yl]acetic acid
CID 131737116
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
(4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-ethyl-3-fluorooxolan-2-one
CID 173668695

Frequently Asked Questions

What is the IUPAC name of (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one?
The IUPAC name of (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one (CID 10343111) is (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one.
What is the SMILES notation for (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one?
The canonical SMILES for (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one is CC(C)(C)[Si](OC[C@@H]1CCCC[C@@H]2C(=O)OC[C@@H]2O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one?
The InChIKey is VCXUOORPNLSZNM-OYDLWJJNSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-26(2,3)31(21-13-6-4-7-14-21,22-15-8-5-9-16-22)29-18-20-12-10-11-17-23-24(30-20)19-28-25(23)27/h4-9,13-16,20,23-24H,10-12,17-19H2,1-3H3/t20-,23-,24-/m0/s1.
What are the key properties of (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one?
(2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one has a molecular weight of 438.64 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6aS,9aR)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,3,4,5,6,6a,9,9a-octahydrofuro[3,4-b]oxocin-7-one is sourced from PubChem (CID 10343111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).