(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C31H43NO6 — CID 87544948

IUPAC(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(=NOC)/C=C/CC(C(O)C=CC2CC(C)=CCO2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C31H43NO6/c1-22-16-17-36-27(20-22)14-15-29(33)30-12-5-8-25(32-35-4)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)38-30/h5-9,13-16,24,26-30,33H,2,10-12,17-21H2,1,3-4H3/b8-5+,13-7+,15-14?,32-25?
InChIKeyMJIWRFYOGOPMOG-SCBXLHGQSA-N
MW525.69 g/mol
LogP5.54
Rot. Bonds4

About (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 87544948) has the molecular formula C31H43NO6 and a molecular weight of 525.69 g/mol. Its IUPAC name is (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID87544948
Molecular FormulaC31H43NO6
Molecular Weight525.69 g/mol
Exact Mass525.31
IUPAC Name(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1CC(=NOC)/C=C/CC(C(O)C=CC2CC(C)=CCO2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C31H43NO6/c1-22-16-17-36-27(20-22)14-15-29(33)30-12-5-8-25(32-35-4)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)38-30/h5-9,13-16,24,26-30,33H,2,10-12,17-21H2,1,3-4H3/b8-5+,13-7+,15-14?,32-25?
InChIKeyMJIWRFYOGOPMOG-SCBXLHGQSA-N
XLogP5.54
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 87544948) is (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1CC(=NOC)/C=C/CC(C(O)C=CC2CC(C)=CCO2)OC(=O)/C=C/CC2C=CCC(CC(C)C1)O2.
What is the InChIKey of (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is MJIWRFYOGOPMOG-SCBXLHGQSA-N. The full InChI is InChI=1S/C31H43NO6/c1-22-16-17-36-27(20-22)14-15-29(33)30-12-5-8-25(32-35-4)19-23(2)18-24(3)21-28-11-6-9-26(37-28)10-7-13-31(34)38-30/h5-9,13-16,24,26-30,33H,2,10-12,17-21H2,1,3-4H3/b8-5+,13-7+,15-14?,32-25?.
What are the key properties of (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 525.69 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,9E)-7-[1-hydroxy-3-(4-methyl-3,6-dihydro-2H-pyran-2-yl)prop-2-enyl]-11-methoxyimino-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 87544948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).