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

C21H28O7 — CID 70610290

IUPAC2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C(C)=C(O)[C@]1(O)C[C@H](CC(=O)O)[C@H](O)C1)CC2
InChIInChI=1S/C21H28O7/c1-11(20(25)21(26)9-13(7-19(23)24)16(22)10-21)14-5-4-12-6-17(27-2)18(28-3)8-15(12)14/h6,8,13-14,16,22,25-26H,4-5,7,9-10H2,1-3H3,(H,23,24)/t13-,14?,16+,21-/m0/s1
InChIKeyTYDHWIGXTOMPKK-ZTOWQUHCSA-N
MW392.45 g/mol
LogP2.54
Rot. Bonds6

About 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

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 (PubChem CID 70610290) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid
PubChem CID70610290
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name2-[(1R,2R,4S)-4-[2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid
SMILESCOc1cc2c(cc1OC)C(C(C)=C(O)[C@]1(O)C[C@H](CC(=O)O)[C@H](O)C1)CC2
InChIInChI=1S/C21H28O7/c1-11(20(25)21(26)9-13(7-19(23)24)16(22)10-21)14-5-4-12-6-17(27-2)18(28-3)8-15(12)14/h6,8,13-14,16,22,25-26H,4-5,7,9-10H2,1-3H3,(H,23,24)/t13-,14?,16+,21-/m0/s1
InChIKeyTYDHWIGXTOMPKK-ZTOWQUHCSA-N
XLogP2.54
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2R)-oxan-2-yl]oxyprop-1-enyl]-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 70609863
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
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2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
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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)-N-methylacetamide
CID 25147351
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-pyrrolidin-1-ylethanone
CID 25146025
2-chloro-N-(2-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 67800169
(1R,2R)-2-fluoro-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102581566
2-chloro-N-[2-(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 23361149
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-piperidin-1-ylethanone
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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-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1OC)C(C(C)=C(O)[C@]1(O)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-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid?
The InChIKey is TYDHWIGXTOMPKK-ZTOWQUHCSA-N. The full InChI is InChI=1S/C21H28O7/c1-11(20(25)21(26)9-13(7-19(23)24)16(22)10-21)14-5-4-12-6-17(27-2)18(28-3)8-15(12)14/h6,8,13-14,16,22,25-26H,4-5,7,9-10H2,1-3H3,(H,23,24)/t13-,14?,16+,21-/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-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid?
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 has a molecular weight of 392.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 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-hydroxyprop-1-enyl]-2,4-dihydroxycyclopentyl]acetic acid is sourced from PubChem (CID 70610290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).