3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one

C19H22O3 — CID 54731262

IUPAC3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1Cc1ccccc1)CCCCCCC2
InChIInChI=1S/C19H22O3/c20-18-15-11-7-2-1-3-8-12-17(15)22-19(21)16(18)13-14-9-5-4-6-10-14/h4-6,9-10,20H,1-3,7-8,11-13H2
InChIKeyYOQMTXUNYQITLV-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.99
Rot. Bonds2

About 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one

3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (PubChem CID 54731262) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
PubChem CID54731262
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1Cc1ccccc1)CCCCCCC2
InChIInChI=1S/C19H22O3/c20-18-15-11-7-2-1-3-8-12-17(15)22-19(21)16(18)13-14-9-5-4-6-10-14/h4-6,9-10,20H,1-3,7-8,11-13H2
InChIKeyYOQMTXUNYQITLV-UHFFFAOYSA-N
XLogP3.99
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The IUPAC name of 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one (CID 54731262) is 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one.
What is the SMILES notation for 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The canonical SMILES for 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is O=c1oc2c(c(O)c1Cc1ccccc1)CCCCCCC2.
What is the InChIKey of 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
The InChIKey is YOQMTXUNYQITLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c20-18-15-11-7-2-1-3-8-12-17(15)22-19(21)16(18)13-14-9-5-4-6-10-14/h4-6,9-10,20H,1-3,7-8,11-13H2.
What are the key properties of 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one?
3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one has a molecular weight of 298.38 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one is sourced from PubChem (CID 54731262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).