9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

C16H28O7 — CID 11845121

IUPAC9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid
SMILESO=C(O)CCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H28O7/c17-12-9-10-15(21)16(12,22)14(20)11(23-15)7-5-3-1-2-4-6-8-13(18)19/h11-12,14,17,20-22H,1-10H2,(H,18,19)/t11-,12+,14-,15-,16+/m1/s1
InChIKeyMJUTVWBUXZBUHW-IPQWEPCOSA-N
MW332.39 g/mol
LogP0.53
Rot. Bonds9

About 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid

9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid (PubChem CID 11845121) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid.

Molecular Properties

Compound Name9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid
PubChem CID11845121
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid
SMILESO=C(O)CCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O
InChIInChI=1S/C16H28O7/c17-12-9-10-15(21)16(12,22)14(20)11(23-15)7-5-3-1-2-4-6-8-13(18)19/h11-12,14,17,20-22H,1-10H2,(H,18,19)/t11-,12+,14-,15-,16+/m1/s1
InChIKeyMJUTVWBUXZBUHW-IPQWEPCOSA-N
XLogP0.53
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid?
The IUPAC name of 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid (CID 11845121) is 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid.
What is the SMILES notation for 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid?
The canonical SMILES for 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid is O=C(O)CCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O.
What is the InChIKey of 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid?
The InChIKey is MJUTVWBUXZBUHW-IPQWEPCOSA-N. The full InChI is InChI=1S/C16H28O7/c17-12-9-10-15(21)16(12,22)14(20)11(23-15)7-5-3-1-2-4-6-8-13(18)19/h11-12,14,17,20-22H,1-10H2,(H,18,19)/t11-,12+,14-,15-,16+/m1/s1.
What are the key properties of 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid?
9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid has a molecular weight of 332.39 g/mol, XLogP of 0.53, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,3aS,4S,6aR)-3,3a,4,6a-tetrahydroxy-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-yl]nonanoic acid is sourced from PubChem (CID 11845121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).