(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione

C14H14O6 — CID 54590133

IUPAC(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
SMILESC[C@@]12COC(=O)[C@]1(O)[C@H]1C[C@]3(CC(=O)C=C32)CC(=O)O1
InChIInChI=1S/C14H14O6/c1-12-6-19-11(17)14(12,18)9-4-13(5-10(16)20-9)3-7(15)2-8(12)13/h2,9,18H,3-6H2,1H3/t9-,12+,13-,14-/m1/s1
InChIKeyPNONIOKCSNKJGK-GJQVQUKXSA-N
MW278.26 g/mol
LogP-0.11
Rot. Bonds

About (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione

(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione (PubChem CID 54590133) has the molecular formula C14H14O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione.

Molecular Properties

Compound Name(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
PubChem CID54590133
Molecular FormulaC14H14O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione
SMILESC[C@@]12COC(=O)[C@]1(O)[C@H]1C[C@]3(CC(=O)C=C32)CC(=O)O1
InChIInChI=1S/C14H14O6/c1-12-6-19-11(17)14(12,18)9-4-13(5-10(16)20-9)3-7(15)2-8(12)13/h2,9,18H,3-6H2,1H3/t9-,12+,13-,14-/m1/s1
InChIKeyPNONIOKCSNKJGK-GJQVQUKXSA-N
XLogP-0.11
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The IUPAC name of (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione (CID 54590133) is (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione.
What is the SMILES notation for (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The canonical SMILES for (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione is C[C@@]12COC(=O)[C@]1(O)[C@H]1C[C@]3(CC(=O)C=C32)CC(=O)O1.
What is the InChIKey of (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
The InChIKey is PNONIOKCSNKJGK-GJQVQUKXSA-N. The full InChI is InChI=1S/C14H14O6/c1-12-6-19-11(17)14(12,18)9-4-13(5-10(16)20-9)3-7(15)2-8(12)13/h2,9,18H,3-6H2,1H3/t9-,12+,13-,14-/m1/s1.
What are the key properties of (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione?
(1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione has a molecular weight of 278.26 g/mol, XLogP of -0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,10R,11R)-10-hydroxy-6-methyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-4-ene-3,9,13-trione is sourced from PubChem (CID 54590133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).