(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

C23H38O5 — CID 139085000

IUPAC(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCOC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-16-17-15-18-19-20(21(17)27-18)23(25)28-22(19)24/h17-21H,2-16H2,1H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyWEZPBPDVFDAKSD-NXNFSMPISA-N
MW394.55 g/mol
LogP4.81
Rot. Bonds15

About (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 139085000) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID139085000
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCCCCCCCCCCCCCOC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12
InChIInChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-16-17-15-18-19-20(21(17)27-18)23(25)28-22(19)24/h17-21H,2-16H2,1H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyWEZPBPDVFDAKSD-NXNFSMPISA-N
XLogP4.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 12251907
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 139085000) is (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is CCCCCCCCCCCCCCOC[C@H]1C[C@@H]2O[C@H]1[C@H]1C(=O)OC(=O)[C@H]12.
What is the InChIKey of (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is WEZPBPDVFDAKSD-NXNFSMPISA-N. The full InChI is InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-16-17-15-18-19-20(21(17)27-18)23(25)28-22(19)24/h17-21H,2-16H2,1H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 394.55 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8R)-8-(tetradecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 139085000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).