(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one

C14H18O4 — CID 10777069

IUPAC(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
SMILESC=C1C[C@H]2CCC[C@]23C(=O)C(OC)=C(OC)[C@]13O
InChIInChI=1S/C14H18O4/c1-8-7-9-5-4-6-13(9)11(15)10(17-2)12(18-3)14(8,13)16/h9,16H,1,4-7H2,2-3H3/t9-,13-,14-/m1/s1
InChIKeyXMBAZYPDDQRJQH-OWYVNGRQSA-N
MW250.29 g/mol
LogP1.55
Rot. Bonds2

About (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one

(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one (PubChem CID 10777069) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
PubChem CID10777069
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one
SMILESC=C1C[C@H]2CCC[C@]23C(=O)C(OC)=C(OC)[C@]13O
InChIInChI=1S/C14H18O4/c1-8-7-9-5-4-6-13(9)11(15)10(17-2)12(18-3)14(8,13)16/h9,16H,1,4-7H2,2-3H3/t9-,13-,14-/m1/s1
InChIKeyXMBAZYPDDQRJQH-OWYVNGRQSA-N
XLogP1.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
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,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one?
The IUPAC name of (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one (CID 10777069) is (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one.
What is the SMILES notation for (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one?
The canonical SMILES for (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one is C=C1C[C@H]2CCC[C@]23C(=O)C(OC)=C(OC)[C@]13O.
What is the InChIKey of (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one?
The InChIKey is XMBAZYPDDQRJQH-OWYVNGRQSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-7-9-5-4-6-13(9)11(15)10(17-2)12(18-3)14(8,13)16/h9,16H,1,4-7H2,2-3H3/t9-,13-,14-/m1/s1.
What are the key properties of (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one?
(1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R)-5-hydroxy-3,4-dimethoxy-6-methylidenetricyclo[6.3.0.01,5]undec-3-en-2-one is sourced from PubChem (CID 10777069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).