ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate

C23H32O4 — CID 22852668

IUPACethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC(CCCCCOCc3ccccc3)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H32O4/c1-2-27-23(25)22-20-14-18(13-19(20)15-21(22)24)11-7-4-8-12-26-16-17-9-5-3-6-10-17/h3,5-6,9-10,13,19-22,24H,2,4,7-8,11-12,14-16H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyDNAXXLDSXPNHDQ-CZYKHXBRSA-N
MW372.51 g/mol
LogP4.27
Rot. Bonds10

About ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate

ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 22852668) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
PubChem CID22852668
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2CC(CCCCCOCc3ccccc3)=C[C@@H]2C[C@@H]1O
InChIInChI=1S/C23H32O4/c1-2-27-23(25)22-20-14-18(13-19(20)15-21(22)24)11-7-4-8-12-26-16-17-9-5-3-6-10-17/h3,5-6,9-10,13,19-22,24H,2,4,7-8,11-12,14-16H2,1H3/t19-,20-,21+,22+/m1/s1
InChIKeyDNAXXLDSXPNHDQ-CZYKHXBRSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate (CID 22852668) is ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate is CCOC(=O)[C@H]1[C@@H]2CC(CCCCCOCc3ccccc3)=C[C@@H]2C[C@@H]1O.
What is the InChIKey of ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is DNAXXLDSXPNHDQ-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H32O4/c1-2-27-23(25)22-20-14-18(13-19(20)15-21(22)24)11-7-4-8-12-26-16-17-9-5-3-6-10-17/h3,5-6,9-10,13,19-22,24H,2,4,7-8,11-12,14-16H2,1H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate?
ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 22852668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).