9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one

C26H42O5Si — CID 5241924

IUPAC9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
SMILESC=C(C)C1OC2CCC3(C)C(O)(CCC4COC(=O)C43C)C2=CC1O[Si](CC)(CC)CC
InChIInChI=1S/C26H42O5Si/c1-8-32(9-2,10-3)31-21-15-19-20(30-22(21)17(4)5)12-13-24(6)25(7)18(16-29-23(25)27)11-14-26(19,24)28/h15,18,20-22,28H,4,8-14,16H2,1-3,5-7H3
InChIKeyMRHPGEPVBNRERM-UHFFFAOYSA-N
MW462.70 g/mol
LogP5.15
Rot. Bonds6

About 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one

9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one (PubChem CID 5241924) has the molecular formula C26H42O5Si and a molecular weight of 462.70 g/mol. Its IUPAC name is 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one.

Molecular Properties

Compound Name9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
PubChem CID5241924
Molecular FormulaC26H42O5Si
Molecular Weight462.70 g/mol
Exact Mass462.28
IUPAC Name9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one
SMILESC=C(C)C1OC2CCC3(C)C(O)(CCC4COC(=O)C43C)C2=CC1O[Si](CC)(CC)CC
InChIInChI=1S/C26H42O5Si/c1-8-32(9-2,10-3)31-21-15-19-20(30-22(21)17(4)5)12-13-24(6)25(7)18(16-29-23(25)27)11-14-26(19,24)28/h15,18,20-22,28H,4,8-14,16H2,1-3,5-7H3
InChIKeyMRHPGEPVBNRERM-UHFFFAOYSA-N
XLogP5.15
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?
The IUPAC name of 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one (CID 5241924) is 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one.
What is the SMILES notation for 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?
The canonical SMILES for 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one is C=C(C)C1OC2CCC3(C)C(O)(CCC4COC(=O)C43C)C2=CC1O[Si](CC)(CC)CC.
What is the InChIKey of 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?
The InChIKey is MRHPGEPVBNRERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O5Si/c1-8-32(9-2,10-3)31-21-15-19-20(30-22(21)17(4)5)12-13-24(6)25(7)18(16-29-23(25)27)11-14-26(19,24)28/h15,18,20-22,28H,4,8-14,16H2,1-3,5-7H3.
What are the key properties of 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one?
9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one has a molecular weight of 462.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-hydroxy-3a,3b-dimethyl-7-prop-1-en-2-yl-8-triethylsilyloxy-4,5,5a,7,8,10,11,11a-octahydro-1H-[2]benzofuro[6,7-f]chromen-3-one is sourced from PubChem (CID 5241924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).