3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one

C20H24O4 — CID 90346614

IUPAC3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one
SMILESC=C/C=C\C(=C/C)C(C[C@@H](C)O)C1=C(O)C2CC=CC=C2OC1=O
InChIInChI=1S/C20H24O4/c1-4-6-9-14(5-2)16(12-13(3)21)18-19(22)15-10-7-8-11-17(15)24-20(18)23/h4-9,11,13,15-16,21-22H,1,10,12H2,2-3H3/b9-6-,14-5+/t13-,15?,16?/m1/s1
InChIKeyXULWONYOXJKQDP-SKXKHWSKSA-N
MW328.41 g/mol
LogP3.89
Rot. Bonds6

About 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one

3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one (PubChem CID 90346614) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one.

Molecular Properties

Compound Name3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one
PubChem CID90346614
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one
SMILESC=C/C=C\C(=C/C)C(C[C@@H](C)O)C1=C(O)C2CC=CC=C2OC1=O
InChIInChI=1S/C20H24O4/c1-4-6-9-14(5-2)16(12-13(3)21)18-19(22)15-10-7-8-11-17(15)24-20(18)23/h4-9,11,13,15-16,21-22H,1,10,12H2,2-3H3/b9-6-,14-5+/t13-,15?,16?/m1/s1
InChIKeyXULWONYOXJKQDP-SKXKHWSKSA-N
XLogP3.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one?
The IUPAC name of 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one (CID 90346614) is 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one.
What is the SMILES notation for 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one?
The canonical SMILES for 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one is C=C/C=C\C(=C/C)C(C[C@@H](C)O)C1=C(O)C2CC=CC=C2OC1=O.
What is the InChIKey of 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one?
The InChIKey is XULWONYOXJKQDP-SKXKHWSKSA-N. The full InChI is InChI=1S/C20H24O4/c1-4-6-9-14(5-2)16(12-13(3)21)18-19(22)15-10-7-8-11-17(15)24-20(18)23/h4-9,11,13,15-16,21-22H,1,10,12H2,2-3H3/b9-6-,14-5+/t13-,15?,16?/m1/s1.
What are the key properties of 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one?
3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one has a molecular weight of 328.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5E,6Z)-5-ethylidene-2-hydroxynona-6,8-dien-4-yl]-4-hydroxy-4a,5-dihydrochromen-2-one is sourced from PubChem (CID 90346614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).