(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione

C21H28O5 — CID 42621524

IUPAC(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione
SMILESCC[C@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O
InChIInChI=1S/C21H28O5/c1-3-15-8-4-5-9-16-10-6-7-11-18(16)20(26-21(15)25)19(24)13-17(23)12-14(2)22/h6-7,10-11,15,17,20,23H,3-5,8-9,12-13H2,1-2H3/t15-,17-,20-/m0/s1
InChIKeyCDHITIHANXASKS-KNBMTAEXSA-N
MW360.45 g/mol
LogP3.32
Rot. Bonds6

About (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione

(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione (PubChem CID 42621524) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione.

Molecular Properties

Compound Name(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione
PubChem CID42621524
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione
SMILESCC[C@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O
InChIInChI=1S/C21H28O5/c1-3-15-8-4-5-9-16-10-6-7-11-18(16)20(26-21(15)25)19(24)13-17(23)12-14(2)22/h6-7,10-11,15,17,20,23H,3-5,8-9,12-13H2,1-2H3/t15-,17-,20-/m0/s1
InChIKeyCDHITIHANXASKS-KNBMTAEXSA-N
XLogP3.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione?
The IUPAC name of (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione (CID 42621524) is (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione.
What is the SMILES notation for (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione?
The canonical SMILES for (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione is CC[C@H]1CCCCc2ccccc2[C@@H](C(=O)C[C@@H](O)CC(C)=O)OC1=O.
What is the InChIKey of (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione?
The InChIKey is CDHITIHANXASKS-KNBMTAEXSA-N. The full InChI is InChI=1S/C21H28O5/c1-3-15-8-4-5-9-16-10-6-7-11-18(16)20(26-21(15)25)19(24)13-17(23)12-14(2)22/h6-7,10-11,15,17,20,23H,3-5,8-9,12-13H2,1-2H3/t15-,17-,20-/m0/s1.
What are the key properties of (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione?
(3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione has a molecular weight of 360.45 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,4S)-4-ethyl-3-oxo-1,4,5,6,7,8-hexahydro-2-benzoxecin-1-yl]-3-hydroxyhexane-1,5-dione is sourced from PubChem (CID 42621524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).