7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid

C16H26O5 — CID 121404401

IUPAC7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILESC[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
InChIInChI=1S/C16H26O5/c1-16(20)9-8-12-11(13(17)10-14(12)21-16)6-4-2-3-5-7-15(18)19/h11-12,14,20H,2-10H2,1H3,(H,18,19)/t11-,12-,14-,16+/m1/s1
InChIKeyODFOUVLELMNELZ-NCZKRNLISA-N
MW298.38 g/mol
LogP2.50
Rot. Bonds7

About 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid

7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid (PubChem CID 121404401) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
PubChem CID121404401
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILESC[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
InChIInChI=1S/C16H26O5/c1-16(20)9-8-12-11(13(17)10-14(12)21-16)6-4-2-3-5-7-15(18)19/h11-12,14,20H,2-10H2,1H3,(H,18,19)/t11-,12-,14-,16+/m1/s1
InChIKeyODFOUVLELMNELZ-NCZKRNLISA-N
XLogP2.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]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
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-[(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
(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-(2-bromo-3-hydroxy-5-oxocyclopentyl)heptanoic acid
CID 20556063
7-[(1R,2R,3R)-2-formyl-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 18594734
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-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
6-[2-(nitromethyl)-5-oxocyclopentyl]hexanoic acid
CID 21403741
7-[(1R,2R,3R)-2-[3-(1-butylcyclobutyl)-3-hydroxypropyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 22797916
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The IUPAC name of 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) is 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The canonical SMILES for 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid is C[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1.
What is the InChIKey of 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The InChIKey is ODFOUVLELMNELZ-NCZKRNLISA-N. The full InChI is InChI=1S/C16H26O5/c1-16(20)9-8-12-11(13(17)10-14(12)21-16)6-4-2-3-5-7-15(18)19/h11-12,14,20H,2-10H2,1H3,(H,18,19)/t11-,12-,14-,16+/m1/s1.
What are the key properties of 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid has a molecular weight of 298.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid is sourced from PubChem (CID 121404401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).