(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione

C19H22O5 — CID 11771864

IUPAC(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione
SMILESC=CC[C@H]1C[C@H](O)CC(=O)/C=C/Cc2cccc(OC)c2C(=O)O1
InChIInChI=1S/C19H22O5/c1-3-6-16-12-15(21)11-14(20)9-4-7-13-8-5-10-17(23-2)18(13)19(22)24-16/h3-5,8-10,15-16,21H,1,6-7,11-12H2,2H3/b9-4+/t15-,16+/m1/s1
InChIKeyYMQROCXYNUHUDI-VVXZVVLWSA-N
MW330.38 g/mol
LogP2.62
Rot. Bonds3

About (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione

(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione (PubChem CID 11771864) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione
PubChem CID11771864
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione
SMILESC=CC[C@H]1C[C@H](O)CC(=O)/C=C/Cc2cccc(OC)c2C(=O)O1
InChIInChI=1S/C19H22O5/c1-3-6-16-12-15(21)11-14(20)9-4-7-13-8-5-10-17(23-2)18(13)19(22)24-16/h3-5,8-10,15-16,21H,1,6-7,11-12H2,2H3/b9-4+/t15-,16+/m1/s1
InChIKeyYMQROCXYNUHUDI-VVXZVVLWSA-N
XLogP2.62
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoate
CID 89257970
(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
3-[(3R)-8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl]propanoic acid
CID 156581341
(4S,6R,7S,9E)-6-[tert-butyl(diphenyl)silyl]oxy-7-methyl-4-prop-2-enyl-16-tri(propan-2-yl)silyloxy-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-2-one
CID 11017979
(E)-4-[(9E)-16-methoxy-6-(methoxymethoxy)-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]but-2-enoyl azide
CID 89257973
(3R)-3-[(4S)-4-hydroxypentyl]-8-methoxy-3,4-dihydroisochromen-1-one
CID 71665535
prop-2-enyl (E)-4-[(4S,6R,7S,9E)-6,7,16-trimethyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(16),9,12,14-tetraen-4-yl]but-2-enoate
CID 59093298
(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,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
8-methoxy-3-(2-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 175310251
8-methoxy-1-prop-2-enyl-3,4-dihydro-1H-naphthalen-2-one
CID 10353264
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746

Frequently Asked Questions

What is the IUPAC name of (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione?
The IUPAC name of (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione (CID 11771864) is (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione.
What is the SMILES notation for (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione?
The canonical SMILES for (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione is C=CC[C@H]1C[C@H](O)CC(=O)/C=C/Cc2cccc(OC)c2C(=O)O1.
What is the InChIKey of (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione?
The InChIKey is YMQROCXYNUHUDI-VVXZVVLWSA-N. The full InChI is InChI=1S/C19H22O5/c1-3-6-16-12-15(21)11-14(20)9-4-7-13-8-5-10-17(23-2)18(13)19(22)24-16/h3-5,8-10,15-16,21H,1,6-7,11-12H2,2H3/b9-4+/t15-,16+/m1/s1.
What are the key properties of (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione?
(4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione has a molecular weight of 330.38 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,9E)-6-hydroxy-16-methoxy-4-prop-2-enyl-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-2,8-dione is sourced from PubChem (CID 11771864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).