trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol

C23H30O6 — CID 70248263

IUPACtrans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol
SMILESCC1(C)[C@@](O)([C@H](O)C(O)Cc2ccccc2)[C@]1(O)[C@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C23H30O6/c1-21(2)22(28,19(26)17(24)13-15-9-5-3-6-10-15)23(21,29)20(27)18(25)14-16-11-7-4-8-12-16/h3-12,17-20,24-29H,13-14H2,1-2H3/t17?,18?,19-,20-,22+,23+/m1/s1
InChIKeyIRDKCQXJMHWLGS-QEJMXYCJSA-N
MW402.49 g/mol
LogP0.42
Rot. Bonds8

About trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol

trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol (PubChem CID 70248263) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol.

Molecular Properties

Compound Nametrans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol
PubChem CID70248263
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Nametrans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol
SMILESCC1(C)[C@@](O)([C@H](O)C(O)Cc2ccccc2)[C@]1(O)[C@H](O)C(O)Cc1ccccc1
InChIInChI=1S/C23H30O6/c1-21(2)22(28,19(26)17(24)13-15-9-5-3-6-10-15)23(21,29)20(27)18(25)14-16-11-7-4-8-12-16/h3-12,17-20,24-29H,13-14H2,1-2H3/t17?,18?,19-,20-,22+,23+/m1/s1
InChIKeyIRDKCQXJMHWLGS-QEJMXYCJSA-N
XLogP0.42
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 50.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol with MolForge

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Related Compounds

1-phenylhexane-2,3-diol
CID 68731092
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
(E)-1-phenylpent-3-en-2-ol
CID 15211245
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077
3-amino-1-phenylpentan-2-ol
CID 57155399
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
(2S,3S)-3-benzylbutane-1,2,4-triol
CID 13198346
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
3-methyl-1-phenylhexan-2-ol
CID 63018482

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol?
The IUPAC name of trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol (CID 70248263) is trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol.
What is the SMILES notation for trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol?
The canonical SMILES for trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol is CC1(C)[C@@](O)([C@H](O)C(O)Cc2ccccc2)[C@]1(O)[C@H](O)C(O)Cc1ccccc1.
What is the InChIKey of trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol?
The InChIKey is IRDKCQXJMHWLGS-QEJMXYCJSA-N. The full InChI is InChI=1S/C23H30O6/c1-21(2)22(28,19(26)17(24)13-15-9-5-3-6-10-15)23(21,29)20(27)18(25)14-16-11-7-4-8-12-16/h3-12,17-20,24-29H,13-14H2,1-2H3/t17?,18?,19-,20-,22+,23+/m1/s1.
What are the key properties of trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol?
trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol has a molecular weight of 402.49 g/mol, XLogP of 0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1,2-bis[(1R)-1,2-dihydroxy-3-phenylpropyl]-3,3-dimethylcyclopropane-1,2-diol is sourced from PubChem (CID 70248263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).