(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one

C9H10O4 — CID 76764183

IUPAC(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#C[C@@]1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/t9-/m1/s1
InChIKeyLHXPDSJTXXKULA-SECBINFHSA-N
MW182.17 g/mol
LogP-0.17
Rot. Bonds2

About (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one

(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 76764183) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID76764183
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#C[C@@]1(O)C(=O)C(OC)=C1OC
InChIInChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/t9-/m1/s1
InChIKeyLHXPDSJTXXKULA-SECBINFHSA-N
XLogP-0.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-Cyclobuten-1-one, 2,3-diethoxy-4-hydroxy-4-[(trimethylsilyl)ethynyl]-
CID 11000066
4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
4-Hydroxy-2,3-dimethoxy-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 85574271
Ethyl 3-(1-hydroxy-2,3-dimethoxy-4-oxocyclobut-2-en-1-yl)prop-2-ynoate
CID 134892974
3,4-Diisopropoxy-2-hydroxy-2-methylcyclobut-3-ene-1-one
CID 14140277
4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-Hex-1-ynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 14169194
4-Ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14813456
4-Hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one
CID 14905303

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one (CID 76764183) is (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one is CC#C[C@@]1(O)C(=O)C(OC)=C1OC.
What is the InChIKey of (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is LHXPDSJTXXKULA-SECBINFHSA-N. The full InChI is InChI=1S/C9H10O4/c1-4-5-9(11)7(10)6(12-2)8(9)13-3/h11H,1-3H3/t9-/m1/s1.
What are the key properties of (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one?
(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 182.17 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 76764183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).