(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol

C20H20O5 — CID 11954192

IUPAC(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21
InChIInChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1
InChIKeyNLHMQOCIFRDSNU-VQTJNVASSA-N
MW340.38 g/mol
LogP3.32
Rot. Bonds2

About (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol

(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol (PubChem CID 11954192) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol.

Molecular Properties

Compound Name(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
PubChem CID11954192
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
SMILESCC(C)=CCc1c(O)ccc2c1OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21
InChIInChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1
InChIKeyNLHMQOCIFRDSNU-VQTJNVASSA-N
XLogP3.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 9064
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CID 72276
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CID 2543
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CID 442514
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CID 124052
CID 124052
CID 334704
CID 334704
CID 11250133
CID 11250133
CID 122738
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CID 72277
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CID 382975
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CID 1203
CID 1203

Frequently Asked Questions

What is the IUPAC name of (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol?
The IUPAC name of (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol (CID 11954192) is (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol.
What is the SMILES notation for (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol?
The canonical SMILES for (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol is CC(C)=CCc1c(O)ccc2c1OC[C@@]1(O)c3ccc(O)cc3O[C@@H]21.
What is the InChIKey of (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol?
The InChIKey is NLHMQOCIFRDSNU-VQTJNVASSA-N. The full InChI is InChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol?
(6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol has a molecular weight of 340.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,11aS)-4-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol is sourced from PubChem (CID 11954192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).