(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C13H18O4 — CID 101012292

IUPAC(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C13H18O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-11,14H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,13?/m0/s1
InChIKeyYEMAXIGPIKTROM-UPEQGEOSSA-N
MW238.28 g/mol
LogP1.07
Rot. Bonds3

About (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 101012292) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID101012292
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C13H18O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-11,14H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,13?/m0/s1
InChIKeyYEMAXIGPIKTROM-UPEQGEOSSA-N
XLogP1.07
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 101012292) is (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CCCCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is YEMAXIGPIKTROM-UPEQGEOSSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-3-4-13-9-7-5-6(8(9)12(15)17-13)10(14)11(7)16-13/h6-11,14H,2-5H2,1H3/t6?,7?,8?,9?,10-,11?,13?/m0/s1.
What are the key properties of (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 238.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-6-butyl-9-hydroxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 101012292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).