(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

C17H18O4 — CID 71048430

IUPAC(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCC[C@@H]1Cc2ccc(CO)c3c2C2[C@@H](O3)C(=O)C=C[C@]21O
InChIInChI=1S/C17H18O4/c1-2-11-7-9-3-4-10(8-18)15-13(9)14-16(21-15)12(19)5-6-17(11,14)20/h3-6,11,14,16,18,20H,2,7-8H2,1H3/t11-,14?,16+,17-/m1/s1
InChIKeyFOWPEZLTCRYVTB-AMQMXLKDSA-N
MW286.33 g/mol
LogP1.48
Rot. Bonds2

About (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (PubChem CID 71048430) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.

Molecular Properties

Compound Name(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
PubChem CID71048430
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCC[C@@H]1Cc2ccc(CO)c3c2C2[C@@H](O3)C(=O)C=C[C@]21O
InChIInChI=1S/C17H18O4/c1-2-11-7-9-3-4-10(8-18)15-13(9)14-16(21-15)12(19)5-6-17(11,14)20/h3-6,11,14,16,18,20H,2,7-8H2,1H3/t11-,14?,16+,17-/m1/s1
InChIKeyFOWPEZLTCRYVTB-AMQMXLKDSA-N
XLogP1.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The IUPAC name of (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (CID 71048430) is (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.
What is the SMILES notation for (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The canonical SMILES for (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is CC[C@@H]1Cc2ccc(CO)c3c2C2[C@@H](O3)C(=O)C=C[C@]21O.
What is the InChIKey of (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The InChIKey is FOWPEZLTCRYVTB-AMQMXLKDSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-11-7-9-3-4-10(8-18)15-13(9)14-16(21-15)12(19)5-6-17(11,14)20/h3-6,11,14,16,18,20H,2,7-8H2,1H3/t11-,14?,16+,17-/m1/s1.
What are the key properties of (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
(1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one has a molecular weight of 286.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-ethyl-5-hydroxy-11-(hydroxymethyl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is sourced from PubChem (CID 71048430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).