(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol

C18H28O4 — CID 166958638

IUPAC(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
SMILESCOC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H28O4/c1-22-12-16-15(17(20)11-18(16)21)10-9-14(19)8-7-13-5-3-2-4-6-13/h2-6,14-21H,7-12H2,1H3/t14-,15+,16+,17+,18-/m0/s1
InChIKeyNBFMRANKTMKEAY-TZNCUMHOSA-N
MW308.42 g/mol
LogP1.76
Rot. Bonds8

About (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol

(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol (PubChem CID 166958638) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
PubChem CID166958638
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol
SMILESCOC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C18H28O4/c1-22-12-16-15(17(20)11-18(16)21)10-9-14(19)8-7-13-5-3-2-4-6-13/h2-6,14-21H,7-12H2,1H3/t14-,15+,16+,17+,18-/m0/s1
InChIKeyNBFMRANKTMKEAY-TZNCUMHOSA-N
XLogP1.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol?
The IUPAC name of (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol (CID 166958638) is (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol.
What is the SMILES notation for (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol?
The canonical SMILES for (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol is COC[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol?
The InChIKey is NBFMRANKTMKEAY-TZNCUMHOSA-N. The full InChI is InChI=1S/C18H28O4/c1-22-12-16-15(17(20)11-18(16)21)10-9-14(19)8-7-13-5-3-2-4-6-13/h2-6,14-21H,7-12H2,1H3/t14-,15+,16+,17+,18-/m0/s1.
What are the key properties of (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol?
(1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol has a molecular weight of 308.42 g/mol, XLogP of 1.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-4-[(3R)-3-hydroxy-5-phenylpentyl]-5-(methoxymethyl)cyclopentane-1,3-diol is sourced from PubChem (CID 166958638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).