1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol

C31H38O6 — CID 102600615

IUPAC1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol
SMILESCC1(C)CO[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](C(O)COCc2ccccc2)O1
InChIInChI=1S/C31H38O6/c1-31(2)23-36-30(29(37-31)27(32)21-33-18-24-12-6-3-7-13-24)28(35-20-26-16-10-5-11-17-26)22-34-19-25-14-8-4-9-15-25/h3-17,27-30,32H,18-23H2,1-2H3/t27?,28-,29-,30-/m1/s1
InChIKeyRMDFQSQCBFIIAS-HLSQXQIOSA-N
MW506.64 g/mol
LogP4.93
Rot. Bonds13

About 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol

1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol (PubChem CID 102600615) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol
PubChem CID102600615
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol
SMILESCC1(C)CO[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](C(O)COCc2ccccc2)O1
InChIInChI=1S/C31H38O6/c1-31(2)23-36-30(29(37-31)27(32)21-33-18-24-12-6-3-7-13-24)28(35-20-26-16-10-5-11-17-26)22-34-19-25-14-8-4-9-15-25/h3-17,27-30,32H,18-23H2,1-2H3/t27?,28-,29-,30-/m1/s1
InChIKeyRMDFQSQCBFIIAS-HLSQXQIOSA-N
XLogP4.93
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol?
The IUPAC name of 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol (CID 102600615) is 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol?
The canonical SMILES for 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol is CC1(C)CO[C@H]([C@@H](COCc2ccccc2)OCc2ccccc2)[C@@H](C(O)COCc2ccccc2)O1.
What is the InChIKey of 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol?
The InChIKey is RMDFQSQCBFIIAS-HLSQXQIOSA-N. The full InChI is InChI=1S/C31H38O6/c1-31(2)23-36-30(29(37-31)27(32)21-33-18-24-12-6-3-7-13-24)28(35-20-26-16-10-5-11-17-26)22-34-19-25-14-8-4-9-15-25/h3-17,27-30,32H,18-23H2,1-2H3/t27?,28-,29-,30-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol?
1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol has a molecular weight of 506.64 g/mol, XLogP of 4.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6,6-dimethyl-1,4-dioxan-2-yl]-2-phenylmethoxyethanol is sourced from PubChem (CID 102600615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).