(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

C24H36O5 — CID 139585679

IUPAC(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESCCCCCC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CCCCC
InChIInChI=1S/C24H36O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h20H,6-15H2,1-5H3/t20-,23+,24+/m1/s1
InChIKeyZSFDLWIESMGFDS-QDSKXPNFSA-N
MW404.55 g/mol
LogP4.90
Rot. Bonds12

About (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione

(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (PubChem CID 139585679) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.

Molecular Properties

Compound Name(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
PubChem CID139585679
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione
SMILESCCCCCC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CCCCC
InChIInChI=1S/C24H36O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h20H,6-15H2,1-5H3/t20-,23+,24+/m1/s1
InChIKeyZSFDLWIESMGFDS-QDSKXPNFSA-N
XLogP4.90
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The IUPAC name of (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione (CID 139585679) is (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione.
What is the SMILES notation for (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The canonical SMILES for (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is CCCCCC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CCCCC.
What is the InChIKey of (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
The InChIKey is ZSFDLWIESMGFDS-QDSKXPNFSA-N. The full InChI is InChI=1S/C24H36O5/c1-6-8-10-12-17(25)14-19-16(3)21(27)24(5)20(23(19,4)22(28)29-24)15-18(26)13-11-9-7-2/h20H,6-15H2,1-5H3/t20-,23+,24+/m1/s1.
What are the key properties of (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione?
(1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione has a molecular weight of 404.55 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R)-1,3,5-trimethyl-2,8-bis(2-oxoheptyl)-6-oxabicyclo[3.2.1]oct-2-ene-4,7-dione is sourced from PubChem (CID 139585679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).