(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one

C12H16O4 — CID 10704347

IUPAC(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one
SMILESC=C1CC[C@]2(C)C(=O)C(OC)=C(OC)[C@]12O
InChIInChI=1S/C12H16O4/c1-7-5-6-11(2)9(13)8(15-3)10(16-4)12(7,11)14/h14H,1,5-6H2,2-4H3/t11-,12-/m1/s1
InChIKeyZMFAQCUHHOVMGP-VXGBXAGGSA-N
MW224.26 g/mol
LogP1.16
Rot. Bonds2

About (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one

(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one (PubChem CID 10704347) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one.

Molecular Properties

Compound Name(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one
PubChem CID10704347
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one
SMILESC=C1CC[C@]2(C)C(=O)C(OC)=C(OC)[C@]12O
InChIInChI=1S/C12H16O4/c1-7-5-6-11(2)9(13)8(15-3)10(16-4)12(7,11)14/h14H,1,5-6H2,2-4H3/t11-,12-/m1/s1
InChIKeyZMFAQCUHHOVMGP-VXGBXAGGSA-N
XLogP1.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.16
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 (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one?
The IUPAC name of (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one (CID 10704347) is (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one.
What is the SMILES notation for (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one?
The canonical SMILES for (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one is C=C1CC[C@]2(C)C(=O)C(OC)=C(OC)[C@]12O.
What is the InChIKey of (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one?
The InChIKey is ZMFAQCUHHOVMGP-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-5-6-11(2)9(13)8(15-3)10(16-4)12(7,11)14/h14H,1,5-6H2,2-4H3/t11-,12-/m1/s1.
What are the key properties of (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one?
(3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one has a molecular weight of 224.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-3a-hydroxy-2,3-dimethoxy-6a-methyl-4-methylidene-5,6-dihydropentalen-1-one is sourced from PubChem (CID 10704347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).