propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate

C44H72O12 — CID 139092272

IUPACpropan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C.CC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C
InChIInChI=1S/2C22H36O6/c2*1-13(2)27-19(23)21(25)15(5)7-9-17(21)11-12-18-10-8-16(6)22(18,26)20(24)28-14(3)4/h2*11-18,25-26H,7-10H2,1-6H3/b2*12-11+/t2*15-,16+,17-,18+,21-,22+
InChIKeyLRCOYQWHCHOYII-FHYMYZLBSA-N
MW793.05 g/mol
LogP6.00
Rot. Bonds12

About propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate

propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate (PubChem CID 139092272) has the molecular formula C44H72O12 and a molecular weight of 793.05 g/mol. Its IUPAC name is propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate
PubChem CID139092272
Molecular FormulaC44H72O12
Molecular Weight793.05 g/mol
Exact Mass792.50
IUPAC Namepropan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate
SMILESCC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C.CC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C
InChIInChI=1S/2C22H36O6/c2*1-13(2)27-19(23)21(25)15(5)7-9-17(21)11-12-18-10-8-16(6)22(18,26)20(24)28-14(3)4/h2*11-18,25-26H,7-10H2,1-6H3/b2*12-11+/t2*15-,16+,17-,18+,21-,22+
InChIKeyLRCOYQWHCHOYII-FHYMYZLBSA-N
XLogP6.00
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.05
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate (CID 139092272) is propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate is CC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C.CC(C)OC(=O)[C@@]1(O)[C@H](/C=C/[C@H]2CC[C@@H](C)[C@]2(O)C(=O)OC(C)C)CC[C@@H]1C.
What is the InChIKey of propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate?
The InChIKey is LRCOYQWHCHOYII-FHYMYZLBSA-N. The full InChI is InChI=1S/2C22H36O6/c2*1-13(2)27-19(23)21(25)15(5)7-9-17(21)11-12-18-10-8-16(6)22(18,26)20(24)28-14(3)4/h2*11-18,25-26H,7-10H2,1-6H3/b2*12-11+/t2*15-,16+,17-,18+,21-,22+.
What are the key properties of propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate?
propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate has a molecular weight of 793.05 g/mol, XLogP of 6.00, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 139092272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).