(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)

C85H95N3O9 — CID 162130226

IUPAC(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)
SMILESCOc1cc2c(cc1O)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2
InChIInChI=1S/C29H33NO3.2C28H31NO3/c1-32-28-20-26-23(19-27(28)31)11-14-25(21-7-3-2-4-8-21)29(26)22-9-12-24(13-10-22)33-18-17-30-15-5-6-16-30;2*30-26-18-22-10-13-24(20-6-2-1-3-7-20)28(25(22)19-27(26)31)21-8-11-23(12-9-21)32-17-16-29-14-4-5-15-29/h2-4,7-10,12-13,19-20,25,29,31H,5-6,11,14-18H2,1H3;2*1-3,6-9,11-12,18-19,24,28,30-31H,4-5,10,13-17H2/t25-,29+;2*24-,28+/m111/s1
InChIKeyZIOJEZQGYYNZGE-GLUHBYMUSA-N
MW1302.71 g/mol
LogP16.61
Rot. Bonds19

About (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)

(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) (PubChem CID 162130226) has the molecular formula C85H95N3O9 and a molecular weight of 1302.71 g/mol. Its IUPAC name is (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol).

Molecular Properties

Compound Name(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)
PubChem CID162130226
Molecular FormulaC85H95N3O9
Molecular Weight1302.71 g/mol
Exact Mass1301.71
IUPAC Name(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)
SMILESCOc1cc2c(cc1O)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2
InChIInChI=1S/C29H33NO3.2C28H31NO3/c1-32-28-20-26-23(19-27(28)31)11-14-25(21-7-3-2-4-8-21)29(26)22-9-12-24(13-10-22)33-18-17-30-15-5-6-16-30;2*30-26-18-22-10-13-24(20-6-2-1-3-7-20)28(25(22)19-27(26)31)21-8-11-23(12-9-21)32-17-16-29-14-4-5-15-29/h2-4,7-10,12-13,19-20,25,29,31H,5-6,11,14-18H2,1H3;2*1-3,6-9,11-12,18-19,24,28,30-31H,4-5,10,13-17H2/t25-,29+;2*24-,28+/m111/s1
InChIKeyZIOJEZQGYYNZGE-GLUHBYMUSA-N
XLogP16.61
TPSA147.79 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.71
LogP ≤ 516.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) with MolForge

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Related Compounds

1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 159136523
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
1-[2-[4-[(1R,2S)-5-methoxy-2-phenyl-2,3-dihydro-1H-inden-1-yl]phenoxy]ethyl]pyrrolidine
CID 3088987
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
5-[(1S,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
CID 15388802
(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
CID 90964398
1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 18355487
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)?
The IUPAC name of (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) (CID 162130226) is (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol).
What is the SMILES notation for (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)?
The canonical SMILES for (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) is COc1cc2c(cc1O)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2.Oc1cc2c(cc1O)[C@@H](c1ccc(OCCN3CCCC3)cc1)[C@@H](c1ccccc1)CC2.
What is the InChIKey of (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)?
The InChIKey is ZIOJEZQGYYNZGE-GLUHBYMUSA-N. The full InChI is InChI=1S/C29H33NO3.2C28H31NO3/c1-32-28-20-26-23(19-27(28)31)11-14-25(21-7-3-2-4-8-21)29(26)22-9-12-24(13-10-22)33-18-17-30-15-5-6-16-30;2*30-26-18-22-10-13-24(20-6-2-1-3-7-20)28(25(22)19-27(26)31)21-8-11-23(12-9-21)32-17-16-29-14-4-5-15-29/h2-4,7-10,12-13,19-20,25,29,31H,5-6,11,14-18H2,1H3;2*1-3,6-9,11-12,18-19,24,28,30-31H,4-5,10,13-17H2/t25-,29+;2*24-,28+/m111/s1.
What are the key properties of (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol)?
(5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) has a molecular weight of 1302.71 g/mol, XLogP of 16.61, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-methoxy-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol;bis((5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalene-2,3-diol) is sourced from PubChem (CID 162130226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).