(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one

C19H24O4 — CID 57045004

IUPAC(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](C=C[C@H](O)COc3ccccc3)[C@H]1CC2=O
InChIInChI=1S/C19H24O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-8,13,15-17,20-21H,9-12H2,1H3/t13-,15+,16+,17+,19-/m0/s1
InChIKeyUMEMGZNNNOJUDA-AUIAMIIESA-N
MW316.40 g/mol
LogP2.35
Rot. Bonds5

About (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one

(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 57045004) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID57045004
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one
SMILESC[C@]12CC[C@@H](O)[C@H](C=C[C@H](O)COc3ccccc3)[C@H]1CC2=O
InChIInChI=1S/C19H24O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-8,13,15-17,20-21H,9-12H2,1H3/t13-,15+,16+,17+,19-/m0/s1
InChIKeyUMEMGZNNNOJUDA-AUIAMIIESA-N
XLogP2.35
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one (CID 57045004) is (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one is C[C@]12CC[C@@H](O)[C@H](C=C[C@H](O)COc3ccccc3)[C@H]1CC2=O.
What is the InChIKey of (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is UMEMGZNNNOJUDA-AUIAMIIESA-N. The full InChI is InChI=1S/C19H24O4/c1-19-10-9-17(21)15(16(19)11-18(19)22)8-7-13(20)12-23-14-5-3-2-4-6-14/h2-8,13,15-17,20-21H,9-12H2,1H3/t13-,15+,16+,17+,19-/m0/s1.
What are the key properties of (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one?
(1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 316.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-enyl]-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 57045004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).