(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol

C38H45NO4 — CID 139144987

IUPAC(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol
SMILESCC[C@H](C)N.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4.C4H11N/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29;1-3-4(2)5/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;4H,3,5H2,1-2H3/t30-,31-;4-/m10/s1
InChIKeyBNMLGSLCSVTYPJ-BSISEJJMSA-N
MW579.78 g/mol
LogP7.05
Rot. Bonds7

About (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol

(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol (PubChem CID 139144987) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol
PubChem CID139144987
Molecular FormulaC38H45NO4
Molecular Weight579.78 g/mol
Exact Mass579.33
IUPAC Name(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol
SMILESCC[C@H](C)N.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4.C4H11N/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29;1-3-4(2)5/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;4H,3,5H2,1-2H3/t30-,31-;4-/m10/s1
InChIKeyBNMLGSLCSVTYPJ-BSISEJJMSA-N
XLogP7.05
TPSA84.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one
CID 11735003
[(4S,5R)-2,2-diethyl-5-[hydroxy(diphenyl)methyl]-1,3-dioxolan-4-yl]-diphenylmethanol
CID 27794609
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;propan-2-ol;titanium
CID 14400222
carbanide;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;titanium(2+)
CID 138966607
dichlorotitanium;[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 10603379
(S)-(4-fluorophenyl)-[(4R,5R)-5-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 10323785
(1S)-1-[(4R,5R)-5-[(1R)-1-hydroxy-2-methyl-1-phenylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-1-phenylpropan-1-ol
CID 134971352
1-[1-(aminomethyl)cyclohexyl]-1-phenylpropan-1-ol
CID 79135824
[(4R,5R)-5-[hydroperoxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 11363677
(S)-cyclohexyl-[(4S,5S)-5-[(S)-cyclohexyl-hydroxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanol
CID 101412837
cyclopentane;[(4R,5R)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol;1-methoxy-4-[(E)-prop-1-enoxy]benzene;titanium(2+)
CID 23231354
[(4S,5S)-5-[2-[2-[2-[[(4S,5S)-5-[hydroxy(diphenyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethoxy]ethoxy]ethoxy]ethoxy-diphenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-diphenylmethanol
CID 101104905

Frequently Asked Questions

What is the IUPAC name of (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol?
The IUPAC name of (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol (CID 139144987) is (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol.
What is the SMILES notation for (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol?
The canonical SMILES for (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol is CC[C@H](C)N.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol?
The InChIKey is BNMLGSLCSVTYPJ-BSISEJJMSA-N. The full InChI is InChI=1S/C34H34O4.C4H11N/c35-33(26-16-6-1-7-17-26,27-18-8-2-9-19-27)30-31(38-32(37-30)24-14-5-15-25-32)34(36,28-20-10-3-11-21-28)29-22-12-4-13-23-29;1-3-4(2)5/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;4H,3,5H2,1-2H3/t30-,31-;4-/m10/s1.
What are the key properties of (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol?
(2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol has a molecular weight of 579.78 g/mol, XLogP of 7.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-butan-2-amine;[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol is sourced from PubChem (CID 139144987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).