(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

C11H14O3 — CID 134865027

IUPAC(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CCC1C2=C(CC[C@@H]2O)C(=O)C1O
InChIInChI=1S/C11H14O3/c1-2-3-6-9-7(4-5-8(9)12)11(14)10(6)13/h2,6,8,10,12-13H,1,3-5H2/t6?,8-,10?/m0/s1
InChIKeyWRTJJSJPZOTENC-ARULQSQASA-N
MW194.23 g/mol
LogP0.57
Rot. Bonds2

About (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one

(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (PubChem CID 134865027) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
PubChem CID134865027
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one
SMILESC=CCC1C2=C(CC[C@@H]2O)C(=O)C1O
InChIInChI=1S/C11H14O3/c1-2-3-6-9-7(4-5-8(9)12)11(14)10(6)13/h2,6,8,10,12-13H,1,3-5H2/t6?,8-,10?/m0/s1
InChIKeyWRTJJSJPZOTENC-ARULQSQASA-N
XLogP0.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The IUPAC name of (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one (CID 134865027) is (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one.
What is the SMILES notation for (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The canonical SMILES for (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is C=CCC1C2=C(CC[C@@H]2O)C(=O)C1O.
What is the InChIKey of (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
The InChIKey is WRTJJSJPZOTENC-ARULQSQASA-N. The full InChI is InChI=1S/C11H14O3/c1-2-3-6-9-7(4-5-8(9)12)11(14)10(6)13/h2,6,8,10,12-13H,1,3-5H2/t6?,8-,10?/m0/s1.
What are the key properties of (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one?
(4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one has a molecular weight of 194.23 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4-dihydroxy-3-prop-2-enyl-3,4,5,6-tetrahydro-2H-pentalen-1-one is sourced from PubChem (CID 134865027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).