(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one

C19H34O5Si — CID 154714147

IUPAC(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[Si](OCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C19H34O5Si/c1-13(2)25(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)24-23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18-,19+/m0/s1
InChIKeyQFIXEHJXWUXMGO-GBESFXJTSA-N
MW370.56 g/mol
LogP4.53
Rot. Bonds7

About (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one

(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one (PubChem CID 154714147) has the molecular formula C19H34O5Si and a molecular weight of 370.56 g/mol. Its IUPAC name is (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one
PubChem CID154714147
Molecular FormulaC19H34O5Si
Molecular Weight370.56 g/mol
Exact Mass370.22
IUPAC Name(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one
SMILESCC(C)[Si](OCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1)(C(C)C)C(C)C
InChIInChI=1S/C19H34O5Si/c1-13(2)25(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)24-23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18-,19+/m0/s1
InChIKeyQFIXEHJXWUXMGO-GBESFXJTSA-N
XLogP4.53
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4aS,8aR)-8a-methyl-3-propan-2-yl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 71467252
(3S,4aS,8aR)-8a-methyl-3-propyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293547
(3S,4aS,8aR)-3-but-3-enyl-8a-methyl-4a,5-dihydro-1,2,4-benzotrioxin-6-one
CID 102293548
(2R,3aS,7aR)-7a-methyl-2-[2-tri(propan-2-yl)silyloxyethyl]-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135024283

Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The IUPAC name of (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one (CID 154714147) is (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one.
What is the SMILES notation for (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The canonical SMILES for (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one is CC(C)[Si](OCC[C@@H]1OO[C@]2(C)C=CC(=O)C[C@@H]2O1)(C(C)C)C(C)C.
What is the InChIKey of (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
The InChIKey is QFIXEHJXWUXMGO-GBESFXJTSA-N. The full InChI is InChI=1S/C19H34O5Si/c1-13(2)25(14(3)4,15(5)6)21-11-9-18-22-17-12-16(20)8-10-19(17,7)24-23-18/h8,10,13-15,17-18H,9,11-12H2,1-7H3/t17-,18-,19+/m0/s1.
What are the key properties of (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one?
(3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one has a molecular weight of 370.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-8a-methyl-3-[2-tri(propan-2-yl)silyloxyethyl]-4a,5-dihydro-1,2,4-benzotrioxin-6-one is sourced from PubChem (CID 154714147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).