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

C32H44O5 — CID 58700128

IUPAC(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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](C)C1)O2
InChIInChI=1S/C32H44O5/c1-23-9-6-13-31(30(34-5)16-15-28-21-24(2)17-18-35-28)37-32(33)14-8-11-27-10-7-12-29(36-27)22-26(4)20-25(3)19-23/h6-7,9-10,15-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,16-15+/t23-,26+,27+,28-,29+,30+,31+/m1/s1
InChIKeyGZNHXRCAKYMSBU-JCJKYOMRSA-N
MW508.70 g/mol
LogP6.27
Rot. Bonds4

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

(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 58700128) has the molecular formula C32H44O5 and a molecular weight of 508.70 g/mol. Its IUPAC name is (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID58700128
Molecular FormulaC32H44O5
Molecular Weight508.70 g/mol
Exact Mass508.32
IUPAC Name(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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](C)C1)O2
InChIInChI=1S/C32H44O5/c1-23-9-6-13-31(30(34-5)16-15-28-21-24(2)17-18-35-28)37-32(33)14-8-11-27-10-7-12-29(36-27)22-26(4)20-25(3)19-23/h6-7,9-10,15-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,16-15+/t23-,26+,27+,28-,29+,30+,31+/m1/s1
InChIKeyGZNHXRCAKYMSBU-JCJKYOMRSA-N
XLogP6.27
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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

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Related Compounds

Lutein diacetate
CID 11215944
[3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
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[3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 16758839
[4-[18-(4-Acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 72754610
[(2R,3S,6S)-3-acetyloxy-6-(3-cyclohexylprop-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636388
[(2R,3S,6S)-3-acetyloxy-6-[2-(1-methoxycyclohexyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 9548534
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-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 10918058
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(2R,3S)-1-(Cyclohexylmethyl)-2,3-diacetoxycyclohexa-4,6-diene
CID 57026684
[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-acetyloxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 57922345
(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
(1R,7S,9E,11S,15S,17R)-11-(methoxymethoxy)-7-[(E,1S)-1-(methoxymethoxy)-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 58700111

Frequently Asked Questions

What is the IUPAC name of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 58700128) is (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-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](C)C1)O2.
What is the InChIKey of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is GZNHXRCAKYMSBU-JCJKYOMRSA-N. The full InChI is InChI=1S/C32H44O5/c1-23-9-6-13-31(30(34-5)16-15-28-21-24(2)17-18-35-28)37-32(33)14-8-11-27-10-7-12-29(36-27)22-26(4)20-25(3)19-23/h6-7,9-10,15-17,23,26-31H,3,11-13,18-22H2,1-2,4-5H3/b9-6+,16-15+/t23-,26+,27+,28-,29+,30+,31+/m1/s1.
What are the key properties of (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one has a molecular weight of 508.70 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-11,15-dimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is sourced from PubChem (CID 58700128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).