(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one

C26H34O4Si — CID 11080651

IUPAC(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CCC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-19-25-22(27)16-17-23-24(30-25)15-10-18-28-23/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25-/m1/s1
InChIKeyZYRWFKDRXBBQCY-DSNGMDLFSA-N
MW438.64 g/mol
LogP3.86
Rot. Bonds5

About (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one

(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one (PubChem CID 11080651) has the molecular formula C26H34O4Si and a molecular weight of 438.64 g/mol. Its IUPAC name is (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one.

Molecular Properties

Compound Name(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
PubChem CID11080651
Molecular FormulaC26H34O4Si
Molecular Weight438.64 g/mol
Exact Mass438.22
IUPAC Name(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one
SMILESCC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CCC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-19-25-22(27)16-17-23-24(30-25)15-10-18-28-23/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25-/m1/s1
InChIKeyZYRWFKDRXBBQCY-DSNGMDLFSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The IUPAC name of (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one (CID 11080651) is (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one.
What is the SMILES notation for (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The canonical SMILES for (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one is CC(C)(C)[Si](OC[C@H]1O[C@H]2CCCO[C@@H]2CCC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
The InChIKey is ZYRWFKDRXBBQCY-DSNGMDLFSA-N. The full InChI is InChI=1S/C26H34O4Si/c1-26(2,3)31(20-11-6-4-7-12-20,21-13-8-5-9-14-21)29-19-25-22(27)16-17-23-24(30-25)15-10-18-28-23/h4-9,11-14,23-25H,10,15-19H2,1-3H3/t23-,24+,25-/m1/s1.
What are the key properties of (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one?
(4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one has a molecular weight of 438.64 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,4a,8,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-7-one is sourced from PubChem (CID 11080651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).