(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

C22H32O5 — CID 25022702

IUPAC(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2O1
InChIInChI=1S/C22H32O5/c1-12(2)9-8-10-22(7,26)15-11-14-18(27-15)16(17(23)13(3)4)20(25)21(5,6)19(14)24/h9,13,15,24,26H,8,10-11H2,1-7H3/t15-,22+/m0/s1
InChIKeyALQDHJHJKOXPIG-OYHNWAKOSA-N
MW376.49 g/mol
LogP4.17
Rot. Bonds6

About (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one

(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (PubChem CID 25022702) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
PubChem CID25022702
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one
SMILESCC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2O1
InChIInChI=1S/C22H32O5/c1-12(2)9-8-10-22(7,26)15-11-14-18(27-15)16(17(23)13(3)4)20(25)21(5,6)19(14)24/h9,13,15,24,26H,8,10-11H2,1-7H3/t15-,22+/m0/s1
InChIKeyALQDHJHJKOXPIG-OYHNWAKOSA-N
XLogP4.17
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The IUPAC name of (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one (CID 25022702) is (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The canonical SMILES for (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is CC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O)C(C)(C)C(=O)C(C(=O)C(C)C)=C2O1.
What is the InChIKey of (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
The InChIKey is ALQDHJHJKOXPIG-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)9-8-10-22(7,26)15-11-14-18(27-15)16(17(23)13(3)4)20(25)21(5,6)19(14)24/h9,13,15,24,26H,8,10-11H2,1-7H3/t15-,22+/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one?
(2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one has a molecular weight of 376.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-5,5-dimethyl-7-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-6-one is sourced from PubChem (CID 25022702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).