2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol

C18H25ClO5 — CID 143172081

IUPAC2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCO[C@@H]1CC[C@H](Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1
InChIInChI=1S/C18H25ClO5/c1-22-13-3-4-14(9-13)23-18-6-11(2-5-16(18)19)17-8-12(21)7-15(10-20)24-17/h2,5-6,12-15,17,20-21H,3-4,7-10H2,1H3/t12?,13-,14+,15?,17?/m1/s1
InChIKeyGLNSJMFYQBLLPK-APMDICNKSA-N
MW356.85 g/mol
LogP2.86
Rot. Bonds5

About 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 143172081) has the molecular formula C18H25ClO5 and a molecular weight of 356.85 g/mol. Its IUPAC name is 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID143172081
Molecular FormulaC18H25ClO5
Molecular Weight356.85 g/mol
Exact Mass356.14
IUPAC Name2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCO[C@@H]1CC[C@H](Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1
InChIInChI=1S/C18H25ClO5/c1-22-13-3-4-14(9-13)23-18-6-11(2-5-16(18)19)17-8-12(21)7-15(10-20)24-17/h2,5-6,12-15,17,20-21H,3-4,7-10H2,1H3/t12?,13-,14+,15?,17?/m1/s1
InChIKeyGLNSJMFYQBLLPK-APMDICNKSA-N
XLogP2.86
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol (CID 143172081) is 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol is CO[C@@H]1CC[C@H](Oc2cc(C3CC(O)CC(CO)O3)ccc2Cl)C1.
What is the InChIKey of 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is GLNSJMFYQBLLPK-APMDICNKSA-N. The full InChI is InChI=1S/C18H25ClO5/c1-22-13-3-4-14(9-13)23-18-6-11(2-5-16(18)19)17-8-12(21)7-15(10-20)24-17/h2,5-6,12-15,17,20-21H,3-4,7-10H2,1H3/t12?,13-,14+,15?,17?/m1/s1.
What are the key properties of 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 356.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 143172081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).