2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid

C30H42O7 — CID 70610322

IUPAC2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C(=CCCC2Cc3ccccc3C2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C30H42O7/c31-24-19-26(37-29-13-4-6-15-35-29)30(23(24)18-27(32)33)25(36-28-12-3-5-14-34-28)11-7-8-20-16-21-9-1-2-10-22(21)17-20/h1-2,9-11,20,23-24,26,28-31H,3-8,12-19H2,(H,32,33)/t23-,24-,26+,28?,29?,30-/m1/s1
InChIKeyCXEWETJILOIISF-RGPBYHMJSA-N
MW514.66 g/mol
LogP4.99
Rot. Bonds10

About 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid

2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 70610322) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
PubChem CID70610322
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESO=C(O)C[C@H]1[C@H](C(=CCCC2Cc3ccccc3C2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O
InChIInChI=1S/C30H42O7/c31-24-19-26(37-29-13-4-6-15-35-29)30(23(24)18-27(32)33)25(36-28-12-3-5-14-34-28)11-7-8-20-16-21-9-1-2-10-22(21)17-20/h1-2,9-11,20,23-24,26,28-31H,3-8,12-19H2,(H,32,33)/t23-,24-,26+,28?,29?,30-/m1/s1
InChIKeyCXEWETJILOIISF-RGPBYHMJSA-N
XLogP4.99
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid with MolForge

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Related Compounds

5-[(3aR,5R,6R,6aR)-6-[4-cyclopentyl-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 57102126
2-[(1R,2S,3R,5S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-phenoxypentyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 18636701
2-[(2S,3S,5R)-5-hydroxy-2-(3-hydroxy-4-phenylpentyl)-3-(oxan-2-yloxy)cyclopentyl]acetaldehyde
CID 22796217
5-[(1S,2S,3S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-2-yloxy)-2-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]pent-2-yne-1-sulfonic acid
CID 57053137
7-[(1R,2S,3R,5S)-2-(hydroxymethyl)-5-(oxan-2-yloxy)-3-phenylmethoxycyclopentyl]heptanoic acid
CID 121447711
2-[5-hydroxy-3-(oxan-2-yloxy)-2-[3-(oxan-2-yloxy)-4-phenylbutyl]cyclopentyl]acetaldehyde
CID 88826697
tert-butyl-[(1R,2S,3S,4S)-2-[(2S)-2-iodobut-3-ynyl]-4-(oxan-2-yloxy)-3-[1-(oxan-2-yloxy)-4-phenoxybut-1-enyl]cyclopentyl]oxy-dimethylsilane
CID 56978905
2-[2-[(3aR,5R,6R,6aR)-6-[(5R)-5,9-dimethyl-1-(oxan-2-yloxy)deca-1,8-dienyl]-5-(oxan-2-yloxy)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 57111142
(3aS,4S,5R,6aR)-4-[(E)-4-(4-methoxyphenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67931768
(3aS,4S,5R)-4-[(E)-4-(4-bromophenoxy)-1-(oxan-2-yloxy)but-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70460003
(Z)-7-[(1S,2R,3S,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 70531921
(Z)-7-[(1S,2R,3R,5R)-5-hydroxy-3-(oxan-2-yloxy)-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoic acid
CID 13218612

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid (CID 70610322) is 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid is O=C(O)C[C@H]1[C@H](C(=CCCC2Cc3ccccc3C2)OC2CCCCO2)[C@@H](OC2CCCCO2)C[C@H]1O.
What is the InChIKey of 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
The InChIKey is CXEWETJILOIISF-RGPBYHMJSA-N. The full InChI is InChI=1S/C30H42O7/c31-24-19-26(37-29-13-4-6-15-35-29)30(23(24)18-27(32)33)25(36-28-12-3-5-14-34-28)11-7-8-20-16-21-9-1-2-10-22(21)17-20/h1-2,9-11,20,23-24,26,28-31H,3-8,12-19H2,(H,32,33)/t23-,24-,26+,28?,29?,30-/m1/s1.
What are the key properties of 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid?
2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 514.66 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3S,5R)-2-[4-(2,3-dihydro-1H-inden-2-yl)-1-(oxan-2-yloxy)but-1-enyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 70610322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).