(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one

C42H44O7 — CID 102163629

IUPAC(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one
SMILESCOc1cccc(C(=O)[C@H](C[C@@H](C[C@@H](OCc2ccccc2)[C@H](O)c2cccc(OC)c2)OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C42H44O7/c1-45-36-22-12-20-34(24-36)41(43)39(48-29-32-16-8-4-9-17-32)26-38(47-28-31-14-6-3-7-15-31)27-40(49-30-33-18-10-5-11-19-33)42(44)35-21-13-23-37(25-35)46-2/h3-25,38-41,43H,26-30H2,1-2H3/t38-,39-,40+,41-/m1/s1
InChIKeyASFXBFRMRBOSDI-PRURZLHWSA-N
MW660.81 g/mol
LogP8.16
Rot. Bonds19

About (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one

(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one (PubChem CID 102163629) has the molecular formula C42H44O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one.

Molecular Properties

Compound Name(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one
PubChem CID102163629
Molecular FormulaC42H44O7
Molecular Weight660.81 g/mol
Exact Mass660.31
IUPAC Name(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one
SMILESCOc1cccc(C(=O)[C@H](C[C@@H](C[C@@H](OCc2ccccc2)[C@H](O)c2cccc(OC)c2)OCc2ccccc2)OCc2ccccc2)c1
InChIInChI=1S/C42H44O7/c1-45-36-22-12-20-34(24-36)41(43)39(48-29-32-16-8-4-9-17-32)26-38(47-28-31-14-6-3-7-15-31)27-40(49-30-33-18-10-5-11-19-33)42(44)35-21-13-23-37(25-35)46-2/h3-25,38-41,43H,26-30H2,1-2H3/t38-,39-,40+,41-/m1/s1
InChIKeyASFXBFRMRBOSDI-PRURZLHWSA-N
XLogP8.16
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 122377708
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CID 62030765
(2R,3R)-2,3-dihydroxy-1-(3-methoxyphenyl)-6-phenylhexan-1-one
CID 11781998
2-chloro-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
(3,5-dimethoxyphenyl)-(3-phenylmethoxyphenyl)methanol
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N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
2-methoxy-1-(3-methoxyphenyl)pentan-1-one
CID 116708051
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
2-benzyl-3-(3-methoxyphenyl)-N,N-dimethyl-3-oxopropanamide
CID 141033411
N-(3-hydroxy-3-phenylpropyl)-3-methoxybenzamide
CID 90499517
(2S)-3-(2,5-dimethoxyphenyl)-2-phenylmethoxypropanoic acid
CID 100546415
1-methoxy-3-(3-methoxyphenyl)-1-phenylpropan-2-ol
CID 116757004

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one?
The IUPAC name of (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one (CID 102163629) is (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one.
What is the SMILES notation for (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one?
The canonical SMILES for (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one is COc1cccc(C(=O)[C@H](C[C@@H](C[C@@H](OCc2ccccc2)[C@H](O)c2cccc(OC)c2)OCc2ccccc2)OCc2ccccc2)c1.
What is the InChIKey of (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one?
The InChIKey is ASFXBFRMRBOSDI-PRURZLHWSA-N. The full InChI is InChI=1S/C42H44O7/c1-45-36-22-12-20-34(24-36)41(43)39(48-29-32-16-8-4-9-17-32)26-38(47-28-31-14-6-3-7-15-31)27-40(49-30-33-18-10-5-11-19-33)42(44)35-21-13-23-37(25-35)46-2/h3-25,38-41,43H,26-30H2,1-2H3/t38-,39-,40+,41-/m1/s1.
What are the key properties of (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one?
(2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one has a molecular weight of 660.81 g/mol, XLogP of 8.16, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,6R,7R)-7-hydroxy-1,7-bis(3-methoxyphenyl)-2,4,6-tris(phenylmethoxy)heptan-1-one is sourced from PubChem (CID 102163629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).