ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

C26H38O6 — CID 143762961

IUPACethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=CC(O)C1C/C=C/C(OO)CC(=C)CC(C)C[C@@H]2CC=CC(CC#CC(=O)O1)O2.CC
InChIInChI=1S/C24H32O6.C2H6/c1-4-22(25)23-12-6-11-21(30-27)16-18(3)14-17(2)15-20-10-5-8-19(28-20)9-7-13-24(26)29-23;1-2/h4-6,8,11,17,19-23,25,27H,1,3,9-10,12,14-16H2,2H3;1-2H3/b11-6+;/t17?,19?,20-,21?,22?,23?;/m0./s1
InChIKeyZINMUHUVRFDPKL-QJVXQLGUSA-N
MW446.58 g/mol
LogP4.76
Rot. Bonds3

About ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one

ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (PubChem CID 143762961) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one.

Molecular Properties

Compound Nameethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
PubChem CID143762961
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Nameethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
SMILESC=CC(O)C1C/C=C/C(OO)CC(=C)CC(C)C[C@@H]2CC=CC(CC#CC(=O)O1)O2.CC
InChIInChI=1S/C24H32O6.C2H6/c1-4-22(25)23-12-6-11-21(30-27)16-18(3)14-17(2)15-20-10-5-8-19(28-20)9-7-13-24(26)29-23;1-2/h4-6,8,11,17,19-23,25,27H,1,3,9-10,12,14-16H2,2H3;1-2H3/b11-6+;/t17?,19?,20-,21?,22?,23?;/m0./s1
InChIKeyZINMUHUVRFDPKL-QJVXQLGUSA-N
XLogP4.76
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one with MolForge

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Related Compounds

(1R,3S,7S,8S,10S,12S,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docos-19-en-15-yn-14-one
CID 11733974
(1R,3Z,7S,9E,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027017
(1R,7S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 90823207
(1R,7S,11S,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 91243303
(3E,9E)-7-(1,2-dihydroxyethyl)-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 68709891
(1R,7S,15S,17R)-11-hydroxy-7-[(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-3,9,19-trien-5-one
CID 90710363
(1R,3S,7S,8S,10S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-4-methoxybut-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 89241012
(1R,7S,9E,15S,17R)-3-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-5-one
CID 24887961
(1R,3Z,7S,9R,10S,11S,15S,17R)-9,10,11-trihydroxy-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-3,19-dien-5-one
CID 59027027
(1R,3S,7S,8S,10S,12S,15Z,18R)-12-[(E,1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-6-hydroperoxy-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 89079684
(1R,10S,15Z)-12-[(E)-3-cyclohexyl-1-hydroxyprop-2-enyl]-7-hydroxy-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 89242401
(3Z,9S,11S)-11-hydroxy-7-[(E)-1-hydroxy-3-(3-methylcyclohexyl)prop-2-enyl]-9,10,15-trimethyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-5-one
CID 89241267

Frequently Asked Questions

What is the IUPAC name of ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The IUPAC name of ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one (CID 143762961) is ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-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 ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The canonical SMILES for ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one is C=CC(O)C1C/C=C/C(OO)CC(=C)CC(C)C[C@@H]2CC=CC(CC#CC(=O)O1)O2.CC.
What is the InChIKey of ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
The InChIKey is ZINMUHUVRFDPKL-QJVXQLGUSA-N. The full InChI is InChI=1S/C24H32O6.C2H6/c1-4-22(25)23-12-6-11-21(30-27)16-18(3)14-17(2)15-20-10-5-8-19(28-20)9-7-13-24(26)29-23;1-2/h4-6,8,11,17,19-23,25,27H,1,3,9-10,12,14-16H2,2H3;1-2H3/b11-6+;/t17?,19?,20-,21?,22?,23?;/m0./s1.
What are the key properties of ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-2-enyl)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one?
ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-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 446.58 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(9E,17R)-11-hydroperoxy-7-(1-hydroxyprop-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 143762961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).