(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol

C12H16O4 — CID 10561087

IUPAC(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol
SMILESC=C1C[C@H]2CCO[C@]23[C@H](O)C(OC)=C[C@]13O
InChIInChI=1S/C12H16O4/c1-7-5-8-3-4-16-12(8)10(13)9(15-2)6-11(7,12)14/h6,8,10,13-14H,1,3-5H2,2H3/t8-,10-,11+,12+/m1/s1
InChIKeyYNHLJKDLQRWTLB-YJQGPUDQSA-N
MW224.26 g/mol
LogP0.36
Rot. Bonds1

About (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol

(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol (PubChem CID 10561087) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol.

Molecular Properties

Compound Name(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol
PubChem CID10561087
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol
SMILESC=C1C[C@H]2CCO[C@]23[C@H](O)C(OC)=C[C@]13O
InChIInChI=1S/C12H16O4/c1-7-5-8-3-4-16-12(8)10(13)9(15-2)6-11(7,12)14/h6,8,10,13-14H,1,3-5H2,2H3/t8-,10-,11+,12+/m1/s1
InChIKeyYNHLJKDLQRWTLB-YJQGPUDQSA-N
XLogP0.36
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol?
The IUPAC name of (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol (CID 10561087) is (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol.
What is the SMILES notation for (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol?
The canonical SMILES for (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol is C=C1C[C@H]2CCO[C@]23[C@H](O)C(OC)=C[C@]13O.
What is the InChIKey of (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol?
The InChIKey is YNHLJKDLQRWTLB-YJQGPUDQSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-8-3-4-16-12(8)10(13)9(15-2)6-11(7,12)14/h6,8,10,13-14H,1,3-5H2,2H3/t8-,10-,11+,12+/m1/s1.
What are the key properties of (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol?
(1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol has a molecular weight of 224.26 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,11R)-10-methoxy-7-methylidene-2-oxatricyclo[6.3.0.01,5]undec-9-ene-8,11-diol is sourced from PubChem (CID 10561087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).