3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one

C15H22O6 — CID 85086707

IUPAC3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one
SMILESCC(C)C1(O)C2OC(=O)C1C1C(O)C=C(CO)C1(C)C2O
InChIInChI=1S/C15H22O6/c1-6(2)15(20)10-9-8(17)4-7(5-16)14(9,3)11(18)12(15)21-13(10)19/h4,6,8-12,16-18,20H,5H2,1-3H3
InChIKeyZCPCYZTZESJVPV-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.79
Rot. Bonds2

About 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one

3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one (PubChem CID 85086707) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one.

Molecular Properties

Compound Name3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one
PubChem CID85086707
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one
SMILESCC(C)C1(O)C2OC(=O)C1C1C(O)C=C(CO)C1(C)C2O
InChIInChI=1S/C15H22O6/c1-6(2)15(20)10-9-8(17)4-7(5-16)14(9,3)11(18)12(15)21-13(10)19/h4,6,8-12,16-18,20H,5H2,1-3H3
InChIKeyZCPCYZTZESJVPV-UHFFFAOYSA-N
XLogP-0.79
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one?
The IUPAC name of 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one (CID 85086707) is 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one.
What is the SMILES notation for 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one?
The canonical SMILES for 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one is CC(C)C1(O)C2OC(=O)C1C1C(O)C=C(CO)C1(C)C2O.
What is the InChIKey of 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one?
The InChIKey is ZCPCYZTZESJVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-6(2)15(20)10-9-8(17)4-7(5-16)14(9,3)11(18)12(15)21-13(10)19/h4,6,8-12,16-18,20H,5H2,1-3H3.
What are the key properties of 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one?
3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one has a molecular weight of 298.34 g/mol, XLogP of -0.79, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trihydroxy-5-(hydroxymethyl)-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undec-4-en-10-one is sourced from PubChem (CID 85086707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).