(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C31H42O6 — CID 59026927

IUPAC(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C31H42O6/c1-22-16-17-35-27(20-22)14-15-29(34-4)30-12-5-8-25(32)19-23(2)18-24(3)21-28-11-6-9-26(36-28)10-7-13-31(33)37-30/h5-6,8-9,14-16,24-30,32H,2,10-12,17-21H2,1,3-4H3/b8-5+,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyLPJQHMYAUCGZQD-GLNWDREUSA-N
MW510.67 g/mol
LogP5.00
Rot. Bonds4

About (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 59026927) has the molecular formula C31H42O6 and a molecular weight of 510.67 g/mol. Its IUPAC name is (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Name(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID59026927
Molecular FormulaC31H42O6
Molecular Weight510.67 g/mol
Exact Mass510.30
IUPAC Name(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2
InChIInChI=1S/C31H42O6/c1-22-16-17-35-27(20-22)14-15-29(34-4)30-12-5-8-25(32)19-23(2)18-24(3)21-28-11-6-9-26(36-28)10-7-13-31(33)37-30/h5-6,8-9,14-16,24-30,32H,2,10-12,17-21H2,1,3-4H3/b8-5+,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1
InChIKeyLPJQHMYAUCGZQD-GLNWDREUSA-N
XLogP5.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 59026927) is (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.
What is the SMILES notation for (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](CC#CC(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C/C=C/[C@@H](O)C1)O2.
What is the InChIKey of (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is LPJQHMYAUCGZQD-GLNWDREUSA-N. The full InChI is InChI=1S/C31H42O6/c1-22-16-17-35-27(20-22)14-15-29(34-4)30-12-5-8-25(32)19-23(2)18-24(3)21-28-11-6-9-26(36-28)10-7-13-31(33)37-30/h5-6,8-9,14-16,24-30,32H,2,10-12,17-21H2,1,3-4H3/b8-5+,15-14+/t24-,25+,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 510.67 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 59026927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).