(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione

C18H18O5 — CID 171343677

IUPAC(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione
SMILESC[C@@]12CCC[C@]3(COC1=O)CC1=C(C=C[C@@H]32)C(O)=CC(=O)C1=O
InChIInChI=1S/C18H18O5/c1-17-5-2-6-18(9-23-16(17)22)8-11-10(3-4-14(17)18)12(19)7-13(20)15(11)21/h3-4,7,14,19H,2,5-6,8-9H2,1H3/t14-,17+,18-/m1/s1
InChIKeyBDLNYFLKSNHVHV-FHLIZLRMSA-N
MW314.34 g/mol
LogP2.19
Rot. Bonds

About (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione

(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione (PubChem CID 171343677) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione.

Molecular Properties

Compound Name(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione
PubChem CID171343677
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione
SMILESC[C@@]12CCC[C@]3(COC1=O)CC1=C(C=C[C@@H]32)C(O)=CC(=O)C1=O
InChIInChI=1S/C18H18O5/c1-17-5-2-6-18(9-23-16(17)22)8-11-10(3-4-14(17)18)12(19)7-13(20)15(11)21/h3-4,7,14,19H,2,5-6,8-9H2,1H3/t14-,17+,18-/m1/s1
InChIKeyBDLNYFLKSNHVHV-FHLIZLRMSA-N
XLogP2.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione?
The IUPAC name of (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione (CID 171343677) is (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione.
What is the SMILES notation for (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione?
The canonical SMILES for (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione is C[C@@]12CCC[C@]3(COC1=O)CC1=C(C=C[C@@H]32)C(O)=CC(=O)C1=O.
What is the InChIKey of (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione?
The InChIKey is BDLNYFLKSNHVHV-FHLIZLRMSA-N. The full InChI is InChI=1S/C18H18O5/c1-17-5-2-6-18(9-23-16(17)22)8-11-10(3-4-14(17)18)12(19)7-13(20)15(11)21/h3-4,7,14,19H,2,5-6,8-9H2,1H3/t14-,17+,18-/m1/s1.
What are the key properties of (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione?
(1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione has a molecular weight of 314.34 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,12S)-7-hydroxy-12-methyl-14-oxatetracyclo[10.3.3.01,11.03,8]octadeca-3(8),6,9-triene-4,5,13-trione is sourced from PubChem (CID 171343677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).