(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol

C27H31NO3 — CID 52951721

IUPAC(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIInChI=1S/C27H31NO3/c1-30-24-14-8-13-22(17-24)25(29)18-28-23-15-16-26(31-19-23)27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,17,23,25-29H,15-16,18-19H2,1H3/t23-,25-,26-/m0/s1
InChIKeyCYXMIZFRSKEIMP-RNXOBYDBSA-N
MW417.55 g/mol
LogP4.70
Rot. Bonds8

About (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol

(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol (PubChem CID 52951721) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol.

Molecular Properties

Compound Name(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol
PubChem CID52951721
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol
SMILESCOc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1
InChIInChI=1S/C27H31NO3/c1-30-24-14-8-13-22(17-24)25(29)18-28-23-15-16-26(31-19-23)27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,17,23,25-29H,15-16,18-19H2,1H3/t23-,25-,26-/m0/s1
InChIKeyCYXMIZFRSKEIMP-RNXOBYDBSA-N
XLogP4.70
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol?
The IUPAC name of (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol (CID 52951721) is (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol.
What is the SMILES notation for (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol?
The canonical SMILES for (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol is COc1cccc([C@@H](O)CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)c1.
What is the InChIKey of (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol?
The InChIKey is CYXMIZFRSKEIMP-RNXOBYDBSA-N. The full InChI is InChI=1S/C27H31NO3/c1-30-24-14-8-13-22(17-24)25(29)18-28-23-15-16-26(31-19-23)27(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14,17,23,25-29H,15-16,18-19H2,1H3/t23-,25-,26-/m0/s1.
What are the key properties of (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol?
(1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol has a molecular weight of 417.55 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(3S,6S)-6-benzhydryloxan-3-yl]amino]-1-(3-methoxyphenyl)ethanol is sourced from PubChem (CID 52951721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).