3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one

C16H18O4 — CID 162814302

IUPAC3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
SMILESCCCC=CC=CC1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-6-7-13-9-11-8-12(17)10-14(18)15(11)16(19)20-13/h4-8,10,13,17-18H,2-3,9H2,1H3
InChIKeyNWSIBKOHHNLGBR-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.09
Rot. Bonds4

About 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one

3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one (PubChem CID 162814302) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
PubChem CID162814302
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one
SMILESCCCC=CC=CC1Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-6-7-13-9-11-8-12(17)10-14(18)15(11)16(19)20-13/h4-8,10,13,17-18H,2-3,9H2,1H3
InChIKeyNWSIBKOHHNLGBR-UHFFFAOYSA-N
XLogP3.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(3R)-6,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl]prop-2-enoic acid
CID 170990380
(3S)-6,8-dihydroxy-3-[(2R)-2-hydroxypentyl]-3,4-dihydroisochromen-1-one
CID 146682559
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
(2R)-2-[(1E,3E)-penta-1,3-dienyl]-2,3-dihydro-1-benzofuran-5,7-diol
CID 11969970
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
CID 10400162
(3R)-6,8-dihydroxy-3-(7-oxoundecyl)-3,4-dihydroisochromen-1-one
CID 122368158
6,8-dihydroxy-3-[(5-hydroxy-6-methyloxan-2-yl)methyl]-3,4-dihydroisochromen-1-one
CID 14598767
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
CID 102193613
(4R,8R,18S,23S,27S)-12,14,23,31,33-pentahydroxy-4,8,18,27-tetramethyl-3,7,17,21,26-pentaoxatricyclo[27.4.0.010,15]tritriaconta-1(29),10(15),11,13,30,32-hexaene-2,6,16,20,25-pentone
CID 139266818
(4R,5S)-4-[(1E,3E)-hepta-1,3-dienyl]-5-methyloxolan-2-one
CID 131873050
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651

Frequently Asked Questions

What is the IUPAC name of 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one (CID 162814302) is 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one is CCCC=CC=CC1Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one?
The InChIKey is NWSIBKOHHNLGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-3-4-5-6-7-13-9-11-8-12(17)10-14(18)15(11)16(19)20-13/h4-8,10,13,17-18H,2-3,9H2,1H3.
What are the key properties of 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one?
3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one has a molecular weight of 274.32 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hepta-1,3-dienyl-6,8-dihydroxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 162814302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).