2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one

C27H32O5 — CID 58749397

IUPAC2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(C#CCC(C)C)c1O2
InChIInChI=1S/C27H32O5/c1-16(2)8-7-9-19-13-18(5)14-20-15-31-27(29)24-23(32-25(19)20)11-10-21(26(24)30-6)22(28)12-17(3)4/h10-11,13-14,16-17,22,28H,8,12,15H2,1-6H3
InChIKeyDCCAKLSFYFCKCW-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.94
Rot. Bonds5

About 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one

2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one (PubChem CID 58749397) has the molecular formula C27H32O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one.

Molecular Properties

Compound Name2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
PubChem CID58749397
Molecular FormulaC27H32O5
Molecular Weight436.55 g/mol
Exact Mass436.22
IUPAC Name2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one
SMILESCOc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(C#CCC(C)C)c1O2
InChIInChI=1S/C27H32O5/c1-16(2)8-7-9-19-13-18(5)14-20-15-31-27(29)24-23(32-25(19)20)11-10-21(26(24)30-6)22(28)12-17(3)4/h10-11,13-14,16-17,22,28H,8,12,15H2,1-6H3
InChIKeyDCCAKLSFYFCKCW-UHFFFAOYSA-N
XLogP5.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one?
The IUPAC name of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one (CID 58749397) is 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one.
What is the SMILES notation for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one?
The canonical SMILES for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one is COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(C#CCC(C)C)c1O2.
What is the InChIKey of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one?
The InChIKey is DCCAKLSFYFCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O5/c1-16(2)8-7-9-19-13-18(5)14-20-15-31-27(29)24-23(32-25(19)20)11-10-21(26(24)30-6)22(28)12-17(3)4/h10-11,13-14,16-17,22,28H,8,12,15H2,1-6H3.
What are the key properties of 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one?
2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one has a molecular weight of 436.55 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-6-(4-methylpent-1-ynyl)-10H-benzo[b][1,5]benzodioxocin-12-one is sourced from PubChem (CID 58749397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).