(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

C24H42O4 — CID 122178738

IUPAC(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCC/C=C\CCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C24H42O4/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/h9-10,20-23,25H,2-8,11-19H2,1H3/b10-9-/t20?,21?,22-,23+/m0/s1
InChIKeyDBPNVMLJLQNPAA-DBFLHBRJSA-N
MW394.60 g/mol
LogP5.86
Rot. Bonds15

About (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 122178738) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID122178738
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Name(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
SMILESCCCCCCCC/C=C\CCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1
InChIInChI=1S/C24H42O4/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/h9-10,20-23,25H,2-8,11-19H2,1H3/b10-9-/t20?,21?,22-,23+/m0/s1
InChIKeyDBPNVMLJLQNPAA-DBFLHBRJSA-N
XLogP5.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one (CID 122178738) is (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is CCCCCCCC/C=C\CCCCCC(O)CC1C[C@H]2C[C@H](CC(=O)O2)O1.
What is the InChIKey of (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is DBPNVMLJLQNPAA-DBFLHBRJSA-N. The full InChI is InChI=1S/C24H42O4/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/h9-10,20-23,25H,2-8,11-19H2,1H3/b10-9-/t20?,21?,22-,23+/m0/s1.
What are the key properties of (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 394.60 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-7-[(Z)-2-hydroxyheptadec-8-enyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 122178738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).