[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate

C23H24O4 — CID 18609748

IUPAC[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
SMILESO=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COCc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H24O4/c24-19-11-18-12-22(27-23(25)17-9-5-2-6-10-17)21(20(18)13-19)15-26-14-16-7-3-1-4-8-16/h1-10,18,20-22H,11-15H2/t18-,20-,21+,22+/m0/s1
InChIKeyZZNUPMFEKGVUIC-VXSCBNMQSA-N
MW364.44 g/mol
LogP4.04
Rot. Bonds6

About [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate

[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate (PubChem CID 18609748) has the molecular formula C23H24O4 and a molecular weight of 364.44 g/mol. Its IUPAC name is [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
PubChem CID18609748
Molecular FormulaC23H24O4
Molecular Weight364.44 g/mol
Exact Mass364.17
IUPAC Name[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate
SMILESO=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COCc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H24O4/c24-19-11-18-12-22(27-23(25)17-9-5-2-6-10-17)21(20(18)13-19)15-26-14-16-7-3-1-4-8-16/h1-10,18,20-22H,11-15H2/t18-,20-,21+,22+/m0/s1
InChIKeyZZNUPMFEKGVUIC-VXSCBNMQSA-N
XLogP4.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate?
The IUPAC name of [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate (CID 18609748) is [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate.
What is the SMILES notation for [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate?
The canonical SMILES for [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate is O=C1C[C@H]2C[C@@H](OC(=O)c3ccccc3)[C@H](COCc3ccccc3)[C@H]2C1.
What is the InChIKey of [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate?
The InChIKey is ZZNUPMFEKGVUIC-VXSCBNMQSA-N. The full InChI is InChI=1S/C23H24O4/c24-19-11-18-12-22(27-23(25)17-9-5-2-6-10-17)21(20(18)13-19)15-26-14-16-7-3-1-4-8-16/h1-10,18,20-22H,11-15H2/t18-,20-,21+,22+/m0/s1.
What are the key properties of [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate?
[(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate has a molecular weight of 364.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3aR,6aS)-5-oxo-1-(phenylmethoxymethyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl] benzoate is sourced from PubChem (CID 18609748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).