(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

C25H28O4 — CID 21147013

IUPAC(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21
InChIInChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1
InChIKeySAXBNTXROWQAKX-CPJSRVTESA-N
MW392.50 g/mol
LogP5.72
Rot. Bonds4

About (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (PubChem CID 21147013) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.

Molecular Properties

Compound Name(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
PubChem CID21147013
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILESCC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21
InChIInChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1
InChIKeySAXBNTXROWQAKX-CPJSRVTESA-N
XLogP5.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The IUPAC name of (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol (CID 21147013) is (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol.
What is the SMILES notation for (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The canonical SMILES for (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is CC(C)=CCc1cc2c(cc1O)O[C@H]1c3ccc(O)c(CC=C(C)C)c3OC[C@@H]21.
What is the InChIKey of (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
The InChIKey is SAXBNTXROWQAKX-CPJSRVTESA-N. The full InChI is InChI=1S/C25H28O4/c1-14(2)5-7-16-11-19-20-13-28-24-17(8-6-15(3)4)21(26)10-9-18(24)25(20)29-23(19)12-22(16)27/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3/t20-,25-/m0/s1.
What are the key properties of (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol?
(6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol has a molecular weight of 392.50 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aR)-4,8-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol is sourced from PubChem (CID 21147013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).