(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol

C19H30O6 — CID 175053766

IUPAC(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol
SMILESCCCc1ccc(C2[C@](O)(C(O)CCC)[C@@H](O)[C@]2(O)[C@H](O)CO)cc1
InChIInChI=1S/C19H30O6/c1-3-5-12-7-9-13(10-8-12)16-18(24,14(21)6-4-2)17(23)19(16,25)15(22)11-20/h7-10,14-17,20-25H,3-6,11H2,1-2H3/t14?,15-,16?,17-,18-,19+/m1/s1
InChIKeyCDQZUIASMJCDIZ-JLWYPVFISA-N
MW354.44 g/mol
LogP0.07
Rot. Bonds8

About (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol

(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol (PubChem CID 175053766) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol.

Molecular Properties

Compound Name(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol
PubChem CID175053766
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol
SMILESCCCc1ccc(C2[C@](O)(C(O)CCC)[C@@H](O)[C@]2(O)[C@H](O)CO)cc1
InChIInChI=1S/C19H30O6/c1-3-5-12-7-9-13(10-8-12)16-18(24,14(21)6-4-2)17(23)19(16,25)15(22)11-20/h7-10,14-17,20-25H,3-6,11H2,1-2H3/t14?,15-,16?,17-,18-,19+/m1/s1
InChIKeyCDQZUIASMJCDIZ-JLWYPVFISA-N
XLogP0.07
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 50.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 139591297
(2S,3S)-4-methyl-1-phenylpentane-2,3-diol
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CID 162874928

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol?
The IUPAC name of (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol (CID 175053766) is (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol.
What is the SMILES notation for (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol?
The canonical SMILES for (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol is CCCc1ccc(C2[C@](O)(C(O)CCC)[C@@H](O)[C@]2(O)[C@H](O)CO)cc1.
What is the InChIKey of (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol?
The InChIKey is CDQZUIASMJCDIZ-JLWYPVFISA-N. The full InChI is InChI=1S/C19H30O6/c1-3-5-12-7-9-13(10-8-12)16-18(24,14(21)6-4-2)17(23)19(16,25)15(22)11-20/h7-10,14-17,20-25H,3-6,11H2,1-2H3/t14?,15-,16?,17-,18-,19+/m1/s1.
What are the key properties of (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol?
(1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol has a molecular weight of 354.44 g/mol, XLogP of 0.07, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-1-[(1R)-1,2-dihydroxyethyl]-3-(1-hydroxybutyl)-4-(4-propylphenyl)cyclobutane-1,2,3-triol is sourced from PubChem (CID 175053766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).