(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C17H28O5 — CID 59071377

IUPAC(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC1(CC[C@H]2[C@@H](O)CC3OC(=O)C[C@@H]32)OCCO1
InChIInChI=1S/C17H28O5/c1-2-3-4-6-17(20-8-9-21-17)7-5-12-13-10-16(19)22-15(13)11-14(12)18/h12-15,18H,2-11H2,1H3/t12-,13-,14+,15?/m1/s1
InChIKeyYNPOIPISFPTTAI-JKXDFHQYSA-N
MW312.41 g/mol
LogP2.40
Rot. Bonds7

About (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59071377) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59071377
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCC1(CC[C@H]2[C@@H](O)CC3OC(=O)C[C@@H]32)OCCO1
InChIInChI=1S/C17H28O5/c1-2-3-4-6-17(20-8-9-21-17)7-5-12-13-10-16(19)22-15(13)11-14(12)18/h12-15,18H,2-11H2,1H3/t12-,13-,14+,15?/m1/s1
InChIKeyYNPOIPISFPTTAI-JKXDFHQYSA-N
XLogP2.40
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 15003067
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 71150829
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]acetaldehyde
CID 88841205
4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,6a-tetrahydrocyclopenta[b]furan-2-one
CID 20672787
(4R)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 90222652
trans-(1R,2R)-3-methyl-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-ol
CID 68746614
(4R,5S)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12940653
(3aS,4R,5S,6aS)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 98113714
(3aS,4R,5S,6aR)-5-hydroxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11084331
3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]cyclopentan-1-one
CID 144503975
2-[(3aR)-5-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]acetic acid
CID 163470983
(3aR,4S,5R,6aS)-4-butyl-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59146605

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59071377) is (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCC1(CC[C@H]2[C@@H](O)CC3OC(=O)C[C@@H]32)OCCO1.
What is the InChIKey of (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is YNPOIPISFPTTAI-JKXDFHQYSA-N. The full InChI is InChI=1S/C17H28O5/c1-2-3-4-6-17(20-8-9-21-17)7-5-12-13-10-16(19)22-15(13)11-14(12)18/h12-15,18H,2-11H2,1H3/t12-,13-,14+,15?/m1/s1.
What are the key properties of (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 312.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S)-5-hydroxy-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59071377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).