(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione

C20H26O5 — CID 42609776

IUPAC(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21
InChIInChI=1S/C20H26O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h5-6,9-10,13,16,19,22H,3-4,7-8,11-12H2,1-2H3/t13-,16+,19+/m1/s1
InChIKeyVPEGWHIIAYYCGC-AZOIQLNYSA-N
MW346.42 g/mol
LogP2.93
Rot. Bonds5

About (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione

(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione (PubChem CID 42609776) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione.

Molecular Properties

Compound Name(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
PubChem CID42609776
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione
SMILESCC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21
InChIInChI=1S/C20H26O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h5-6,9-10,13,16,19,22H,3-4,7-8,11-12H2,1-2H3/t13-,16+,19+/m1/s1
InChIKeyVPEGWHIIAYYCGC-AZOIQLNYSA-N
XLogP2.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The IUPAC name of (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione (CID 42609776) is (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione.
What is the SMILES notation for (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The canonical SMILES for (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione is CC(=O)C[C@H](O)CC(=O)[C@H]1OC(=O)[C@H](C)CCCCc2ccccc21.
What is the InChIKey of (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
The InChIKey is VPEGWHIIAYYCGC-AZOIQLNYSA-N. The full InChI is InChI=1S/C20H26O5/c1-13-7-3-4-8-15-9-5-6-10-17(15)19(25-20(13)24)18(23)12-16(22)11-14(2)21/h5-6,9-10,13,16,19,22H,3-4,7-8,11-12H2,1-2H3/t13-,16+,19+/m1/s1.
What are the key properties of (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione?
(3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione has a molecular weight of 346.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-1-[(1S,4R)-4-methyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]hexane-1,5-dione is sourced from PubChem (CID 42609776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).