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

C21H38O4 — CID 122178740

IUPAC(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCCCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)13-18-14-19-15-20(24-18)16-21(23)25-19/h17-20,22H,2-16H2,1H3/t17?,18?,19-,20+/m0/s1
InChIKeyGIXNUGHXOUEGRH-GHBBCFCZSA-N
MW354.53 g/mol
LogP4.91
Rot. Bonds13

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

(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 122178740) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID122178740
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCCCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)13-18-14-19-15-20(24-18)16-21(23)25-19/h17-20,22H,2-16H2,1H3/t17?,18?,19-,20+/m0/s1
InChIKeyGIXNUGHXOUEGRH-GHBBCFCZSA-N
XLogP4.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 54.91
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)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 122178740) is (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is CCCCCCCCCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is GIXNUGHXOUEGRH-GHBBCFCZSA-N. The full InChI is InChI=1S/C21H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-17(22)13-18-14-19-15-20(24-18)16-21(23)25-19/h17-20,22H,2-16H2,1H3/t17?,18?,19-,20+/m0/s1.
What are the key properties of (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 354.53 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-(2-hydroxytetradecyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 122178740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).