5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate

C20H29NO6 — CID 166070983

IUPAC5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate
SMILESCC(C)(C)C(CO)OC(=O)OCCCCCn1c(O)c2ccccc2c1O
InChIInChI=1S/C20H29NO6/c1-20(2,3)16(13-22)27-19(25)26-12-8-4-7-11-21-17(23)14-9-5-6-10-15(14)18(21)24/h5-6,9-10,16,22-24H,4,7-8,11-13H2,1-3H3
InChIKeyAEGCFIQDHVQCER-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.78
Rot. Bonds8

About 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate

5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate (PubChem CID 166070983) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate.

Molecular Properties

Compound Name5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate
PubChem CID166070983
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate
SMILESCC(C)(C)C(CO)OC(=O)OCCCCCn1c(O)c2ccccc2c1O
InChIInChI=1S/C20H29NO6/c1-20(2,3)16(13-22)27-19(25)26-12-8-4-7-11-21-17(23)14-9-5-6-10-15(14)18(21)24/h5-6,9-10,16,22-24H,4,7-8,11-13H2,1-3H3
InChIKeyAEGCFIQDHVQCER-UHFFFAOYSA-N
XLogP3.78
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate?
The IUPAC name of 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate (CID 166070983) is 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate.
What is the SMILES notation for 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate?
The canonical SMILES for 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate is CC(C)(C)C(CO)OC(=O)OCCCCCn1c(O)c2ccccc2c1O.
What is the InChIKey of 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate?
The InChIKey is AEGCFIQDHVQCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-20(2,3)16(13-22)27-19(25)26-12-8-4-7-11-21-17(23)14-9-5-6-10-15(14)18(21)24/h5-6,9-10,16,22-24H,4,7-8,11-13H2,1-3H3.
What are the key properties of 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate?
5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate has a molecular weight of 379.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxyisoindol-2-yl)pentyl (1-hydroxy-3,3-dimethylbutan-2-yl) carbonate is sourced from PubChem (CID 166070983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).