2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one

C21H24O5 — CID 91125538

IUPAC2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)ccc1O2
InChIInChI=1S/C21H24O5/c1-12(2)9-16(22)15-6-8-18-19(20(15)24-4)21(23)25-11-14-10-13(3)5-7-17(14)26-18/h5-8,10,12,16,22H,9,11H2,1-4H3/t16-/m0/s1
InChIKeyUULDAYXUYHVZGX-INIZCTEOSA-N
MW356.42 g/mol
LogP4.55
Rot. Bonds4

About 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one

2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 91125538) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID91125538
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)ccc1O2
InChIInChI=1S/C21H24O5/c1-12(2)9-16(22)15-6-8-18-19(20(15)24-4)21(23)25-11-14-10-13(3)5-7-17(14)26-18/h5-8,10,12,16,22H,9,11H2,1-4H3/t16-/m0/s1
InChIKeyUULDAYXUYHVZGX-INIZCTEOSA-N
XLogP4.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one (CID 91125538) is 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)OCc1cc(C)ccc1O2.
What is the InChIKey of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is UULDAYXUYHVZGX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24O5/c1-12(2)9-16(22)15-6-8-18-19(20(15)24-4)21(23)25-11-14-10-13(3)5-7-17(14)26-18/h5-8,10,12,16,22H,9,11H2,1-4H3/t16-/m0/s1.
What are the key properties of 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one?
2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 356.42 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-hydroxy-3-methylbutyl]-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 91125538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).