(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione

C19H22O6 — CID 91604389

IUPAC(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
SMILESCOc1cc(O)c2c(c1)C=CCCC(=O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C19H22O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,7,10-12,22H,4-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyCQKOJXXIXDSLHK-LBPRGKRZSA-N
MW346.38 g/mol
LogP3.06
Rot. Bonds1

About (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione

(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione (PubChem CID 91604389) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione.

Molecular Properties

Compound Name(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
PubChem CID91604389
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione
SMILESCOc1cc(O)c2c(c1)C=CCCC(=O)C(=O)CCC[C@H](C)OC2=O
InChIInChI=1S/C19H22O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,7,10-12,22H,4-6,8-9H2,1-2H3/t12-/m0/s1
InChIKeyCQKOJXXIXDSLHK-LBPRGKRZSA-N
XLogP3.06
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione?
The IUPAC name of (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione (CID 91604389) is (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione.
What is the SMILES notation for (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione?
The canonical SMILES for (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione is COc1cc(O)c2c(c1)C=CCCC(=O)C(=O)CCC[C@H](C)OC2=O.
What is the InChIKey of (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione?
The InChIKey is CQKOJXXIXDSLHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22O6/c1-12-6-5-9-16(21)15(20)8-4-3-7-13-10-14(24-2)11-17(22)18(13)19(23)25-12/h3,7,10-12,22H,4-6,8-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione?
(4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione has a molecular weight of 346.38 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-18-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8,9-trione is sourced from PubChem (CID 91604389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).