(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

C32H46O4 — CID 58700094

IUPAC(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](C)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C32H46O4/c1-23-9-6-13-31(27(5)15-16-29-21-24(2)17-18-34-29)36-32(33)14-8-11-28-10-7-12-30(35-28)22-26(4)20-25(3)19-23/h6-10,14-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,14-8+,16-15+/t23-,26+,27+,28+,29-,30+,31+/m1/s1
InChIKeyOCOPSBZKJNVCDB-HVQQVCPZSA-N
MW494.72 g/mol
LogP7.44
Rot. Bonds3

About (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one

(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (PubChem CID 58700094) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.

Molecular Properties

Compound Name(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
PubChem CID58700094
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](C)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](C)C1)O2
InChIInChI=1S/C32H46O4/c1-23-9-6-13-31(27(5)15-16-29-21-24(2)17-18-34-29)36-32(33)14-8-11-28-10-7-12-30(35-28)22-26(4)20-25(3)19-23/h6-10,14-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,14-8+,16-15+/t23-,26+,27+,28+,29-,30+,31+/m1/s1
InChIKeyOCOPSBZKJNVCDB-HVQQVCPZSA-N
XLogP7.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The IUPAC name of (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one (CID 58700094) is (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one.
What is the SMILES notation for (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The canonical SMILES for (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@@H](C)/C=C/[C@@H]3CC(C)=CCO3)C/C=C/[C@@H](C)C1)O2.
What is the InChIKey of (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
The InChIKey is OCOPSBZKJNVCDB-HVQQVCPZSA-N. The full InChI is InChI=1S/C32H46O4/c1-23-9-6-13-31(27(5)15-16-29-21-24(2)17-18-34-29)36-32(33)14-8-11-28-10-7-12-30(35-28)22-26(4)20-25(3)19-23/h6-10,14-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,14-8+,16-15+/t23-,26+,27+,28+,29-,30+,31+/m1/s1.
What are the key properties of (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one?
(1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one has a molecular weight of 494.72 g/mol, XLogP of 7.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7S,9E,11S,15S,17R)-11,15-dimethyl-7-[(E,2S)-4-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]but-3-en-2-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one is sourced from PubChem (CID 58700094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).