methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

C21H32O5 — CID 6443823

IUPACmethyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H32O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b16-9-/t15-,17+,18+,19+,20+/m0/s1
InChIKeyKPWHKFPEWPYFQN-QCTGZTBPSA-N
MW364.48 g/mol
LogP2.94
Rot. Bonds8

About methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate

methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (PubChem CID 6443823) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.

Molecular Properties

Compound Namemethyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
PubChem CID6443823
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
SMILESCCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H32O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b16-9-/t15-,17+,18+,19+,20+/m0/s1
InChIKeyKPWHKFPEWPYFQN-QCTGZTBPSA-N
XLogP2.94
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The IUPAC name of methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate (CID 6443823) is methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate.
What is the SMILES notation for methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The canonical SMILES for methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is CCCCC[C@H](O)C#C[C@@H]1[C@H]2C/C(=C/CCCC(=O)OC)O[C@@H]2C[C@H]1O.
What is the InChIKey of methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
The InChIKey is KPWHKFPEWPYFQN-QCTGZTBPSA-N. The full InChI is InChI=1S/C21H32O5/c1-3-4-5-8-15(22)11-12-17-18-13-16(26-20(18)14-19(17)23)9-6-7-10-21(24)25-2/h9,15,17-20,22-23H,3-8,10,13-14H2,1-2H3/b16-9-/t15-,17+,18+,19+,20+/m0/s1.
What are the key properties of methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate?
methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate has a molecular weight of 364.48 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[(3aR,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-ynyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate is sourced from PubChem (CID 6443823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).