(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone

C18H18O6 — CID 130312731

IUPAC(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
SMILESO=C1CC2C3CCC(C2C(=O)O1)C1C2C[C@@H](C4C(=O)OC(=O)C24)C31
InChIInChI=1S/C18H18O6/c19-10-4-7-5-1-2-6(13(7)16(20)23-10)12-9-3-8(11(5)12)14-15(9)18(22)24-17(14)21/h5-9,11-15H,1-4H2/t5?,6?,7?,8-,9?,11?,12?,13?,14?,15?/m1/s1
InChIKeyDKUAUAFPUJTKGQ-UCRZCEDRSA-N
MW330.34 g/mol
LogP0.93
Rot. Bonds

About (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone

(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone (PubChem CID 130312731) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone.

Molecular Properties

Compound Name(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
PubChem CID130312731
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
SMILESO=C1CC2C3CCC(C2C(=O)O1)C1C2C[C@@H](C4C(=O)OC(=O)C24)C31
InChIInChI=1S/C18H18O6/c19-10-4-7-5-1-2-6(13(7)16(20)23-10)12-9-3-8(11(5)12)14-15(9)18(22)24-17(14)21/h5-9,11-15H,1-4H2/t5?,6?,7?,8-,9?,11?,12?,13?,14?,15?/m1/s1
InChIKeyDKUAUAFPUJTKGQ-UCRZCEDRSA-N
XLogP0.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone?
The IUPAC name of (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone (CID 130312731) is (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone.
What is the SMILES notation for (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone?
The canonical SMILES for (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone is O=C1CC2C3CCC(C2C(=O)O1)C1C2C[C@@H](C4C(=O)OC(=O)C24)C31.
What is the InChIKey of (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone?
The InChIKey is DKUAUAFPUJTKGQ-UCRZCEDRSA-N. The full InChI is InChI=1S/C18H18O6/c19-10-4-7-5-1-2-6(13(7)16(20)23-10)12-9-3-8(11(5)12)14-15(9)18(22)24-17(14)21/h5-9,11-15H,1-4H2/t5?,6?,7?,8-,9?,11?,12?,13?,14?,15?/m1/s1.
What are the key properties of (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone?
(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone has a molecular weight of 330.34 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone is sourced from PubChem (CID 130312731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).