(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C24H44O4 — CID 122178741

IUPAC(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)16-21-17-22-18-23(27-21)19-24(26)28-22/h20-23,25H,2-19H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyHJZGRKHEQMBYGH-WZYRSQIMSA-N
MW396.61 g/mol
LogP6.08
Rot. Bonds16

About (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 122178741) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID122178741
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCCCCCCCCC[C@@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)16-21-17-22-18-23(27-21)19-24(26)28-22/h20-23,25H,2-19H2,1H3/t20-,21+,22+,23-/m1/s1
InChIKeyHJZGRKHEQMBYGH-WZYRSQIMSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 122178741) is (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CCCCCCCCCCCCCCC[C@@H](O)C[C@H]1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is HJZGRKHEQMBYGH-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)16-21-17-22-18-23(27-21)19-24(26)28-22/h20-23,25H,2-19H2,1H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 396.61 g/mol, XLogP of 6.08, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-[(2R)-2-hydroxyheptadecyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 122178741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).