7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

C21H28O5 — CID 59093276

IUPAC7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESCOC/C=C/CC1CC2CC(C)CC(Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C21H28O5/c1-14-10-17-12-15-6-5-8-19(22)20(15)21(23)26-16(7-3-4-9-24-2)13-18(11-14)25-17/h3-6,8,14,16-18,22H,7,9-13H2,1-2H3/b4-3+
InChIKeyBIXULRNVOXQDFK-ONEGZZNKSA-N
MW360.45 g/mol
LogP3.64
Rot. Bonds4

About 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (PubChem CID 59093276) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.

Molecular Properties

Compound Name7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
PubChem CID59093276
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESCOC/C=C/CC1CC2CC(C)CC(Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C21H28O5/c1-14-10-17-12-15-6-5-8-19(22)20(15)21(23)26-16(7-3-4-9-24-2)13-18(11-14)25-17/h3-6,8,14,16-18,22H,7,9-13H2,1-2H3/b4-3+
InChIKeyBIXULRNVOXQDFK-ONEGZZNKSA-N
XLogP3.64
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one with MolForge

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Related Compounds

(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11771519
prop-2-enyl (E)-4-[(1S,11S,13R)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]but-2-enoate
CID 102572170
7,15-dihydroxy-11-propyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 20725858
(2Z)-N-[(E)-3-[(1S)-7,15-dihydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 173491309
[(1S,11S,13R,15R)-7-hydroxy-9-oxo-11-[(E)-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]prop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-15-yl] acetate
CID 101335925
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(2Z,4Z)-N-[(Z)-3-[(1S,11S,13S,15S)-15-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-9-oxo-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-11-yl]prop-1-enyl]hepta-2,4-dienamide
CID 56958544
(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11775334
(1R,11R,13S,15S)-7,15-bis[[tert-butyl(dimethyl)silyl]oxy]-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 101116086
(1S,11S,13S,15R)-15-[tert-butyl(dimethyl)silyl]oxy-11-[(E)-3-iodoprop-2-enyl]-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3,5,7-trien-9-one
CID 135076832
8-hydroxy-3-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 130036440
pentyl N-[(E)-3-[(9E)-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]carbamate
CID 10297340

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The IUPAC name of 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (CID 59093276) is 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.
What is the SMILES notation for 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The canonical SMILES for 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is COC/C=C/CC1CC2CC(C)CC(Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The InChIKey is BIXULRNVOXQDFK-ONEGZZNKSA-N. The full InChI is InChI=1S/C21H28O5/c1-14-10-17-12-15-6-5-8-19(22)20(15)21(23)26-16(7-3-4-9-24-2)13-18(11-14)25-17/h3-6,8,14,16-18,22H,7,9-13H2,1-2H3/b4-3+.
What are the key properties of 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one has a molecular weight of 360.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-11-[(E)-4-methoxybut-2-enyl]-15-methyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is sourced from PubChem (CID 59093276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).