2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid

C25H38O7S — CID 70607486

IUPAC2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C25H38O7S/c26-19-16-21(32-24-11-2-4-13-30-24)25(18(19)15-22(27)28)20(31-23-10-1-3-12-29-23)9-5-7-17-8-6-14-33-17/h6,8,14,18-21,23-26H,1-5,7,9-13,15-16H2,(H,27,28)/t18-,19-,20?,21+,23?,24?,25-/m1/s1
InChIKeyBOSHXXKHALRYEB-OFTIZVFOSA-N
MW482.64 g/mol
LogP4.37
Rot. Bonds11

About 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid

2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid (PubChem CID 70607486) has the molecular formula C25H38O7S and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid
PubChem CID70607486
Molecular FormulaC25H38O7S
Molecular Weight482.64 g/mol
Exact Mass482.23
IUPAC Name2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C25H38O7S/c26-19-16-21(32-24-11-2-4-13-30-24)25(18(19)15-22(27)28)20(31-23-10-1-3-12-29-23)9-5-7-17-8-6-14-33-17/h6,8,14,18-21,23-26H,1-5,7,9-13,15-16H2,(H,27,28)/t18-,19-,20?,21+,23?,24?,25-/m1/s1
InChIKeyBOSHXXKHALRYEB-OFTIZVFOSA-N
XLogP4.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid (CID 70607486) is 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid is O=C(O)C[C@H]1[C@H](C(CCCc2cccs2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O.
What is the InChIKey of 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid?
The InChIKey is BOSHXXKHALRYEB-OFTIZVFOSA-N. The full InChI is InChI=1S/C25H38O7S/c26-19-16-21(32-24-11-2-4-13-30-24)25(18(19)15-22(27)28)20(31-23-10-1-3-12-29-23)9-5-7-17-8-6-14-33-17/h6,8,14,18-21,23-26H,1-5,7,9-13,15-16H2,(H,27,28)/t18-,19-,20?,21+,23?,24?,25-/m1/s1.
What are the key properties of 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid?
2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid has a molecular weight of 482.64 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-thiophen-2-ylbutyl]cyclopentyl]acetic acid is sourced from PubChem (CID 70607486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).