[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one

C43H50O6 — CID 11735003

IUPAC[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one
SMILESCOCCC1CCCCC1=O.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4.C9H16O2/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;1-11-7-6-8-4-2-3-5-9(8)10/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;8H,2-7H2,1H3/t30-,31-;/m1./s1
InChIKeyRJGGNPXFVHYTFR-XBPPRYKJSA-N
MW662.87 g/mol
LogP8.09
Rot. Bonds9

About [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one

[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one (PubChem CID 11735003) has the molecular formula C43H50O6 and a molecular weight of 662.87 g/mol. Its IUPAC name is [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one.

Molecular Properties

Compound Name[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one
PubChem CID11735003
Molecular FormulaC43H50O6
Molecular Weight662.87 g/mol
Exact Mass662.36
IUPAC Name[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one
SMILESCOCCC1CCCCC1=O.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34O4.C9H16O2/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;1-11-7-6-8-4-2-3-5-9(8)10/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;8H,2-7H2,1H3/t30-,31-;/m1./s1
InChIKeyRJGGNPXFVHYTFR-XBPPRYKJSA-N
XLogP8.09
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one?
The IUPAC name of [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one (CID 11735003) is [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one.
What is the SMILES notation for [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one?
The canonical SMILES for [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one is COCCC1CCCCC1=O.OC(c1ccccc1)(c1ccccc1)[C@@H]1OC2(CCCCC2)O[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one?
The InChIKey is RJGGNPXFVHYTFR-XBPPRYKJSA-N. The full InChI is InChI=1S/C34H34O4.C9H16O2/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;1-11-7-6-8-4-2-3-5-9(8)10/h1-4,6-13,16-23,30-31,35-36H,5,14-15,24-25H2;8H,2-7H2,1H3/t30-,31-;/m1./s1.
What are the key properties of [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one?
[(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one has a molecular weight of 662.87 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-[hydroxy(diphenyl)methyl]-1,4-dioxaspiro[4.5]decan-2-yl]-diphenylmethanol;2-(2-methoxyethyl)cyclohexan-1-one is sourced from PubChem (CID 11735003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).