[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate

C22H24O5 — CID 10499256

IUPAC[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
SMILESO=C(O[C@H](c1ccccc1)[C@@H]1CC2(CC[C@H]1O)OCCO2)c1ccccc1
InChIInChI=1S/C22H24O5/c23-19-11-12-22(25-13-14-26-22)15-18(19)20(16-7-3-1-4-8-16)27-21(24)17-9-5-2-6-10-17/h1-10,18-20,23H,11-15H2/t18-,19-,20-/m1/s1
InChIKeySZLUJXNKFBHPSM-VAMGGRTRSA-N
MW368.43 g/mol
LogP3.49
Rot. Bonds4

About [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate

[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate (PubChem CID 10499256) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate.

Molecular Properties

Compound Name[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
PubChem CID10499256
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Name[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate
SMILESO=C(O[C@H](c1ccccc1)[C@@H]1CC2(CC[C@H]1O)OCCO2)c1ccccc1
InChIInChI=1S/C22H24O5/c23-19-11-12-22(25-13-14-26-22)15-18(19)20(16-7-3-1-4-8-16)27-21(24)17-9-5-2-6-10-17/h1-10,18-20,23H,11-15H2/t18-,19-,20-/m1/s1
InChIKeySZLUJXNKFBHPSM-VAMGGRTRSA-N
XLogP3.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate?
The IUPAC name of [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate (CID 10499256) is [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate.
What is the SMILES notation for [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate?
The canonical SMILES for [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate is O=C(O[C@H](c1ccccc1)[C@@H]1CC2(CC[C@H]1O)OCCO2)c1ccccc1.
What is the InChIKey of [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate?
The InChIKey is SZLUJXNKFBHPSM-VAMGGRTRSA-N. The full InChI is InChI=1S/C22H24O5/c23-19-11-12-22(25-13-14-26-22)15-18(19)20(16-7-3-1-4-8-16)27-21(24)17-9-5-2-6-10-17/h1-10,18-20,23H,11-15H2/t18-,19-,20-/m1/s1.
What are the key properties of [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate?
[(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(7R,8R)-8-hydroxy-1,4-dioxaspiro[4.5]decan-7-yl]-phenylmethyl] benzoate is sourced from PubChem (CID 10499256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).