7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C46H80O10 — CID 159927901

IUPAC7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)(CC)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(C)(CC)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
InChIInChI=1S/2C23H40O5/c1-4-6-14-22(3,5-2)23(27)15-13-18-17(19(24)16-20(18)28-23)11-9-7-8-10-12-21(25)26;1-4-6-15-23(3,5-2)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28/h17-18,20,27H,4-16H2,1-3H3,(H,25,26);17-18,20,25H,4-16H2,1-3H3,(H,27,28)/t17-,18-,20-,22?,23?;17-,18-,20-,23?/m11/s1
InChIKeyNZGJTHJFZHKCTB-UBDHCTHHSA-N
MW793.14 g/mol
LogP10.02
Rot. Bonds27

About 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 159927901) has the molecular formula C46H80O10 and a molecular weight of 793.14 g/mol. Its IUPAC name is 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID159927901
Molecular FormulaC46H80O10
Molecular Weight793.14 g/mol
Exact Mass792.58
IUPAC Name7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCCCCC(C)(CC)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(C)(CC)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
InChIInChI=1S/2C23H40O5/c1-4-6-14-22(3,5-2)23(27)15-13-18-17(19(24)16-20(18)28-23)11-9-7-8-10-12-21(25)26;1-4-6-15-23(3,5-2)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28/h17-18,20,27H,4-16H2,1-3H3,(H,25,26);17-18,20,25H,4-16H2,1-3H3,(H,27,28)/t17-,18-,20-,22?,23?;17-,18-,20-,23?/m11/s1
InChIKeyNZGJTHJFZHKCTB-UBDHCTHHSA-N
XLogP10.02
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.14
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid with MolForge

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Related Compounds

7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 138106976
7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
(4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine
CID 161060147
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;methane
CID 159590933
7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 161448753
7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 121404401
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
7-[(1R,2R,5R)-5-hydroxy-3-oxo-2-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 35028414
7-[(1R,2R,3R)-2-(4,4-difluoro-6-methyl-3-oxoheptyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 67578151
3-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]propanoic acid
CID 21322074
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]heptanoate
CID 40565475
7-[(2R)-3-hydroxy-2-(4-hydroxy-4-methyloct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 91573643

Frequently Asked Questions

What is the IUPAC name of 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 159927901) is 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is CCCCC(C)(CC)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O.CCCCC(C)(CC)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1.
What is the InChIKey of 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is NZGJTHJFZHKCTB-UBDHCTHHSA-N. The full InChI is InChI=1S/2C23H40O5/c1-4-6-14-22(3,5-2)23(27)15-13-18-17(19(24)16-20(18)28-23)11-9-7-8-10-12-21(25)26;1-4-6-15-23(3,5-2)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28/h17-18,20,27H,4-16H2,1-3H3,(H,25,26);17-18,20,25H,4-16H2,1-3H3,(H,27,28)/t17-,18-,20-,22?,23?;17-,18-,20-,23?/m11/s1.
What are the key properties of 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 793.14 g/mol, XLogP of 10.02, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 159927901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).