(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

C21H20O4 — CID 171353865

IUPAC(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESC=C(C)/C(C)=C/c1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIInChI=1S/C21H20O4/c1-11(2)12(3)8-16-18(23)7-6-14-17-10-24-19-9-13(22)4-5-15(19)21(17)25-20(14)16/h4-9,17,21-23H,1,10H2,2-3H3/b12-8+/t17-,21-/m0/s1
InChIKeyKYWWIVFYROXWES-ITEHMPQJSA-N
MW336.39 g/mol
LogP4.69
Rot. Bonds2

About (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 171353865) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID171353865
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESC=C(C)/C(C)=C/c1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21
InChIInChI=1S/C21H20O4/c1-11(2)12(3)8-16-18(23)7-6-14-17-10-24-19-9-13(22)4-5-15(19)21(17)25-20(14)16/h4-9,17,21-23H,1,10H2,2-3H3/b12-8+/t17-,21-/m0/s1
InChIKeyKYWWIVFYROXWES-ITEHMPQJSA-N
XLogP4.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.69
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

10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 5117820
(6aR,11aS)-10-[(2S)-2-hydroxy-3-methylbut-3-enyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 162986399
8-methyl-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 56663805
7-(2-hydroxypropan-2-yl)-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaen-16-ol
CID 162954457
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaene-7,16-diol
CID 75227278
(6aR,11aS)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 53298585
CID 163865661
CID 163865661
(6aR,11aR)-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 10408212
(6aR,11aR)-10-(3-hydroxy-3-methylbutyl)-9-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 11462431
9-methoxy-8-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162978049
8-(3-hydroxy-3-methylbutyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
CID 74209469
(6aR,8S,9R,11aR)-8,9-dimethoxy-6a,8,9,11a-tetrahydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
CID 162901698

Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 171353865) is (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.
What is the SMILES notation for (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is C=C(C)/C(C)=C/c1c(O)ccc2c1O[C@H]1c3ccc(O)cc3OC[C@@H]21.
What is the InChIKey of (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is KYWWIVFYROXWES-ITEHMPQJSA-N. The full InChI is InChI=1S/C21H20O4/c1-11(2)12(3)8-16-18(23)7-6-14-17-10-24-19-9-13(22)4-5-15(19)21(17)25-20(14)16/h4-9,17,21-23H,1,10H2,2-3H3/b12-8+/t17-,21-/m0/s1.
What are the key properties of (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
(6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol has a molecular weight of 336.39 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-10-[(1E)-2,3-dimethylbuta-1,3-dienyl]-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 171353865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).