(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

C10H14O3 — CID 130762444

IUPAC(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCO[C@@H]1C[C@H](O)[C@H]2CC(=O)C(C)=C12
InChIInChI=1S/C10H14O3/c1-5-7(11)3-6-8(12)4-9(13-2)10(5)6/h6,8-9,12H,3-4H2,1-2H3/t6-,8+,9-/m1/s1
InChIKeyDOOOCTFXODIAMJ-BWVDBABLSA-N
MW182.22 g/mol
LogP0.67
Rot. Bonds1

About (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one

(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (PubChem CID 130762444) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.

Molecular Properties

Compound Name(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
PubChem CID130762444
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one
SMILESCO[C@@H]1C[C@H](O)[C@H]2CC(=O)C(C)=C12
InChIInChI=1S/C10H14O3/c1-5-7(11)3-6-8(12)4-9(13-2)10(5)6/h6,8-9,12H,3-4H2,1-2H3/t6-,8+,9-/m1/s1
InChIKeyDOOOCTFXODIAMJ-BWVDBABLSA-N
XLogP0.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The IUPAC name of (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one (CID 130762444) is (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one.
What is the SMILES notation for (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The canonical SMILES for (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is CO[C@@H]1C[C@H](O)[C@H]2CC(=O)C(C)=C12.
What is the InChIKey of (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
The InChIKey is DOOOCTFXODIAMJ-BWVDBABLSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-7(11)3-6-8(12)4-9(13-2)10(5)6/h6,8-9,12H,3-4H2,1-2H3/t6-,8+,9-/m1/s1.
What are the key properties of (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one?
(4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one has a molecular weight of 182.22 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,6aS)-6-hydroxy-4-methoxy-3-methyl-4,5,6,6a-tetrahydro-1H-pentalen-2-one is sourced from PubChem (CID 130762444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).