[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

C35H41NO7 — CID 162926117

IUPAC[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)c(CNCC2CCCCC2)cc1O
InChIInChI=1S/C35H41NO7/c1-20(37)42-19-29-27-12-11-25-26(10-9-22-13-24(38)15-32(41-3)33(22)25)34(27)43-35(29)28-16-31(40-2)30(39)14-23(28)18-36-17-21-7-5-4-6-8-21/h11-16,21,29,35-36,38-39H,4-10,17-19H2,1-3H3/t29-,35+/m0/s1
InChIKeyHIYCDYKYUAKJCK-WHMAPKLYSA-N
MW587.71 g/mol
LogP6.33
Rot. Bonds9

About [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate

[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (PubChem CID 162926117) has the molecular formula C35H41NO7 and a molecular weight of 587.71 g/mol. Its IUPAC name is [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
PubChem CID162926117
Molecular FormulaC35H41NO7
Molecular Weight587.71 g/mol
Exact Mass587.29
IUPAC Name[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate
SMILESCOc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)c(CNCC2CCCCC2)cc1O
InChIInChI=1S/C35H41NO7/c1-20(37)42-19-29-27-12-11-25-26(10-9-22-13-24(38)15-32(41-3)33(22)25)34(27)43-35(29)28-16-31(40-2)30(39)14-23(28)18-36-17-21-7-5-4-6-8-21/h11-16,21,29,35-36,38-39H,4-10,17-19H2,1-3H3/t29-,35+/m0/s1
InChIKeyHIYCDYKYUAKJCK-WHMAPKLYSA-N
XLogP6.33
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The IUPAC name of [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate (CID 162926117) is [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The canonical SMILES for [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is COc1cc([C@H]2Oc3c(ccc4c3CCc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)c(CNCC2CCCCC2)cc1O.
What is the InChIKey of [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
The InChIKey is HIYCDYKYUAKJCK-WHMAPKLYSA-N. The full InChI is InChI=1S/C35H41NO7/c1-20(37)42-19-29-27-12-11-25-26(10-9-22-13-24(38)15-32(41-3)33(22)25)34(27)43-35(29)28-16-31(40-2)30(39)14-23(28)18-36-17-21-7-5-4-6-8-21/h11-16,21,29,35-36,38-39H,4-10,17-19H2,1-3H3/t29-,35+/m0/s1.
What are the key properties of [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate?
[(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate has a molecular weight of 587.71 g/mol, XLogP of 6.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[2-[(cyclohexylmethylamino)methyl]-4-hydroxy-5-methoxyphenyl]-7-hydroxy-9-methoxy-1,2,4,5-tetrahydronaphtho[1,2-g][1]benzofuran-1-yl]methyl acetate is sourced from PubChem (CID 162926117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).