(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione

C31H40O6Si — CID 11016960

IUPAC(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
SMILESCO[C@]12OO[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C31H40O6Si/c1-27(2,3)38(22-16-12-10-13-17-22,23-18-14-11-15-19-23)35-21-30(8)20-24-25(32)28(4,5)26(33)29(6,7)31(24,34-9)37-36-30/h10-20H,21H2,1-9H3/t30-,31+/m1/s1
InChIKeyKMWRGFLHLJJULY-JSOSNVBQSA-N
MW536.74 g/mol
LogP4.76
Rot. Bonds6

About (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione

(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione (PubChem CID 11016960) has the molecular formula C31H40O6Si and a molecular weight of 536.74 g/mol. Its IUPAC name is (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione.

Molecular Properties

Compound Name(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
PubChem CID11016960
Molecular FormulaC31H40O6Si
Molecular Weight536.74 g/mol
Exact Mass536.26
IUPAC Name(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione
SMILESCO[C@]12OO[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C
InChIInChI=1S/C31H40O6Si/c1-27(2,3)38(22-16-12-10-13-17-22,23-18-14-11-15-19-23)35-21-30(8)20-24-25(32)28(4,5)26(33)29(6,7)31(24,34-9)37-36-30/h10-20H,21H2,1-9H3/t30-,31+/m1/s1
InChIKeyKMWRGFLHLJJULY-JSOSNVBQSA-N
XLogP4.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.74
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?
The IUPAC name of (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione (CID 11016960) is (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione.
What is the SMILES notation for (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?
The canonical SMILES for (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione is CO[C@]12OO[C@@](C)(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C=C1C(=O)C(C)(C)C(=O)C2(C)C.
What is the InChIKey of (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?
The InChIKey is KMWRGFLHLJJULY-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H40O6Si/c1-27(2,3)38(22-16-12-10-13-17-22,23-18-14-11-15-19-23)35-21-30(8)20-24-25(32)28(4,5)26(33)29(6,7)31(24,34-9)37-36-30/h10-20H,21H2,1-9H3/t30-,31+/m1/s1.
What are the key properties of (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione?
(3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione has a molecular weight of 536.74 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-8a-methoxy-3,6,6,8,8-pentamethyl-1,2-benzodioxine-5,7-dione is sourced from PubChem (CID 11016960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).