2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid

C31H44O9 — CID 70609863

IUPAC2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C(C)=C(O[C@@H]1CCCCO1)[C@]1(OC3CCCCO3)C[C@H](CC(=O)O)[C@H](O)C1)CC2
InChIInChI=1S/C31H44O9/c1-19(22-11-10-20-14-25(35-2)26(36-3)16-23(20)22)30(39-28-8-4-6-12-37-28)31(40-29-9-5-7-13-38-29)17-21(15-27(33)34)24(32)18-31/h14,16,21-22,24,28-29,32H,4-13,15,17-18H2,1-3H3,(H,33,34)/t21-,22?,24+,28+,29?,31-/m0/s1
InChIKeyVSTKLNAOIOASLY-MCJNTBITSA-N
MW560.68 g/mol
LogP5.08
Rot. Bonds10

About 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid

2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid (PubChem CID 70609863) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid
PubChem CID70609863
Molecular FormulaC31H44O9
Molecular Weight560.68 g/mol
Exact Mass560.30
IUPAC Name2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C(C)=C(O[C@@H]1CCCCO1)[C@]1(OC3CCCCO3)C[C@H](CC(=O)O)[C@H](O)C1)CC2
InChIInChI=1S/C31H44O9/c1-19(22-11-10-20-14-25(35-2)26(36-3)16-23(20)22)30(39-28-8-4-6-12-37-28)31(40-29-9-5-7-13-38-29)17-21(15-27(33)34)24(32)18-31/h14,16,21-22,24,28-29,32H,4-13,15,17-18H2,1-3H3,(H,33,34)/t21-,22?,24+,28+,29?,31-/m0/s1
InChIKeyVSTKLNAOIOASLY-MCJNTBITSA-N
XLogP5.08
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid
CID 70610290
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
methyl 1-(oxan-2-yloxy)cyclobutane-1-carboxylate
CID 169100738
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
tris(oxan-2-yl) benzene-1,3,5-tricarboxylate
CID 139603181
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
but-2-enedioic acid;N-[(6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl)methyl]propan-2-amine
CID 70622865
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
CID 25145905
2-[(1S)-2-(2-cyclohexyloxyacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125146717

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid (CID 70609863) is 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid is COc1cc2c(cc1OC)C(C(C)=C(O[C@@H]1CCCCO1)[C@]1(OC3CCCCO3)C[C@H](CC(=O)O)[C@H](O)C1)CC2.
What is the InChIKey of 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
The InChIKey is VSTKLNAOIOASLY-MCJNTBITSA-N. The full InChI is InChI=1S/C31H44O9/c1-19(22-11-10-20-14-25(35-2)26(36-3)16-23(20)22)30(39-28-8-4-6-12-37-28)31(40-29-9-5-7-13-38-29)17-21(15-27(33)34)24(32)18-31/h14,16,21-22,24,28-29,32H,4-13,15,17-18H2,1-3H3,(H,33,34)/t21-,22?,24+,28+,29?,31-/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid?
2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid has a molecular weight of 560.68 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid is sourced from PubChem (CID 70609863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).