(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde

C28H38O6Si — CID 10983894

IUPAC(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C28H38O6Si/c1-26(2,3)35(20-14-10-8-11-15-20,21-16-12-9-13-17-21)30-19-23-25-24(33-28(6,7)32-23)22(18-29)31-27(4,5)34-25/h8-18,22-25H,19H2,1-7H3/t22-,23-,24-,25-/m1/s1
InChIKeyDIFGWIMMTJSJMC-ZGFBMJKBSA-N
MW498.69 g/mol
LogP3.80
Rot. Bonds6

About (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde

(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde (PubChem CID 10983894) has the molecular formula C28H38O6Si and a molecular weight of 498.69 g/mol. Its IUPAC name is (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde.

Molecular Properties

Compound Name(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
PubChem CID10983894
Molecular FormulaC28H38O6Si
Molecular Weight498.69 g/mol
Exact Mass498.24
IUPAC Name(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde
SMILESCC1(C)O[C@H]2[C@H](OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C28H38O6Si/c1-26(2,3)35(20-14-10-8-11-15-20,21-16-12-9-13-17-21)30-19-23-25-24(33-28(6,7)32-23)22(18-29)31-27(4,5)34-25/h8-18,22-25H,19H2,1-7H3/t22-,23-,24-,25-/m1/s1
InChIKeyDIFGWIMMTJSJMC-ZGFBMJKBSA-N
XLogP3.80
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde?
The IUPAC name of (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde (CID 10983894) is (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde.
What is the SMILES notation for (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde?
The canonical SMILES for (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde is CC1(C)O[C@H]2[C@H](OC(C)(C)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](C=O)O1.
What is the InChIKey of (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde?
The InChIKey is DIFGWIMMTJSJMC-ZGFBMJKBSA-N. The full InChI is InChI=1S/C28H38O6Si/c1-26(2,3)35(20-14-10-8-11-15-20,21-16-12-9-13-17-21)30-19-23-25-24(33-28(6,7)32-23)22(18-29)31-27(4,5)34-25/h8-18,22-25H,19H2,1-7H3/t22-,23-,24-,25-/m1/s1.
What are the key properties of (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde?
(4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde has a molecular weight of 498.69 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8R,8aR)-8-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,6,6-tetramethyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine-4-carbaldehyde is sourced from PubChem (CID 10983894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).