ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate

C26H38O6 — CID 145185777

IUPACethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
SMILESCC.CC.COC(=O)CC(C)c1ccc2c(c1O)C(O)CC1C3=C(CCC21C)C(=O)OC3
InChIInChI=1S/C22H26O6.2C2H6/c1-11(8-18(24)27-3)12-4-5-15-19(20(12)25)17(23)9-16-14-10-28-21(26)13(14)6-7-22(15,16)2;2*1-2/h4-5,11,16-17,23,25H,6-10H2,1-3H3;2*1-2H3
InChIKeyGTEMZFZLRSVPQX-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.07
Rot. Bonds3

About ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate

ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate (PubChem CID 145185777) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate.

Molecular Properties

Compound Nameethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
PubChem CID145185777
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Nameethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate
SMILESCC.CC.COC(=O)CC(C)c1ccc2c(c1O)C(O)CC1C3=C(CCC21C)C(=O)OC3
InChIInChI=1S/C22H26O6.2C2H6/c1-11(8-18(24)27-3)12-4-5-15-19(20(12)25)17(23)9-16-14-10-28-21(26)13(14)6-7-22(15,16)2;2*1-2/h4-5,11,16-17,23,25H,6-10H2,1-3H3;2*1-2H3
InChIKeyGTEMZFZLRSVPQX-UHFFFAOYSA-N
XLogP5.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;5-hydroxy-6-methoxy-7,9b-dimethyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 145185895
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
(3bR,9bS)-7-acetyl-6-hydroxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 162950245
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
methyl (1R,4aS,9S,10aR)-8,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 53382443
ethane;6-hydroxy-7-(3-iodophosphanyloxypropyl)-9b-methyl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 145185804
(9bS)-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 146156674
(3bR,9bS)-7-iodo-6-methoxy-9b-methyl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 102531097
(1S,4S,6R,7S,8S,10S,12R)-7-hydroxy-1-methyl-6-propan-2-yl-5,9,15-trioxahexacyclo[10.7.0.02,8.04,6.08,10.013,17]nonadeca-2,13(17)-dien-16-one
CID 52945797
(3bS,9bS)-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1,6,9-trione
CID 129316593
(3bS,9bR)-3b,6-dihydroxy-9b-methyl-7-propan-2-yl-4,5,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1-one
CID 15275859
methyl 3-(4-fluoronaphthalen-1-yl)butanoate
CID 171372858

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate?
The IUPAC name of ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate (CID 145185777) is ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate.
What is the SMILES notation for ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate?
The canonical SMILES for ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate is CC.CC.COC(=O)CC(C)c1ccc2c(c1O)C(O)CC1C3=C(CCC21C)C(=O)OC3.
What is the InChIKey of ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate?
The InChIKey is GTEMZFZLRSVPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6.2C2H6/c1-11(8-18(24)27-3)12-4-5-15-19(20(12)25)17(23)9-16-14-10-28-21(26)13(14)6-7-22(15,16)2;2*1-2/h4-5,11,16-17,23,25H,6-10H2,1-3H3;2*1-2H3.
What are the key properties of ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate?
ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate has a molecular weight of 446.58 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(5,6-dihydroxy-9b-methyl-1-oxo-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-yl)butanoate is sourced from PubChem (CID 145185777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).