(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone

C16H14O6 — CID 130369269

IUPAC(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
SMILESO=C1OC(=O)C2C3CC(C12)C1C3[C@H]2C[C@@H]1C1C(=O)OC(=O)C12
InChIInChI=1S/C16H14O6/c17-13-9-3-1-4(10(9)14(18)21-13)8-6-2-5(7(3)8)11-12(6)16(20)22-15(11)19/h3-12H,1-2H2/t3-,4+,5?,6?,7?,8?,9?,10?,11?,12?
InChIKeyVAALVBPLSFRYMJ-DJXWPHGHSA-N
MW302.28 g/mol
LogP0.15
Rot. Bonds

About (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone

(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone (PubChem CID 130369269) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone.

Molecular Properties

Compound Name(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
PubChem CID130369269
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
SMILESO=C1OC(=O)C2C3CC(C12)C1C3[C@H]2C[C@@H]1C1C(=O)OC(=O)C12
InChIInChI=1S/C16H14O6/c17-13-9-3-1-4(10(9)14(18)21-13)8-6-2-5(7(3)8)11-12(6)16(20)22-15(11)19/h3-12H,1-2H2/t3-,4+,5?,6?,7?,8?,9?,10?,11?,12?
InChIKeyVAALVBPLSFRYMJ-DJXWPHGHSA-N
XLogP0.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone?
The IUPAC name of (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone (CID 130369269) is (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone.
What is the SMILES notation for (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone?
The canonical SMILES for (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone is O=C1OC(=O)C2C3CC(C12)C1C3[C@H]2C[C@@H]1C1C(=O)OC(=O)C12.
What is the InChIKey of (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone?
The InChIKey is VAALVBPLSFRYMJ-DJXWPHGHSA-N. The full InChI is InChI=1S/C16H14O6/c17-13-9-3-1-4(10(9)14(18)21-13)8-6-2-5(7(3)8)11-12(6)16(20)22-15(11)19/h3-12H,1-2H2/t3-,4+,5?,6?,7?,8?,9?,10?,11?,12?.
What are the key properties of (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone?
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone has a molecular weight of 302.28 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone is sourced from PubChem (CID 130369269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).