(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C25H43NO4 — CID 21037992

IUPAC(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-8-25(2,28)9-5-6-22-23-18-20(17-21(23)19-24(22)27)7-13-29-14-10-26-11-15-30-16-12-26/h5-6,17,21-24,27-28H,3-4,7-16,18-19H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyKMWHOCWKEGXDMP-SUSZJDFMSA-N
MW421.62 g/mol
LogP3.56
Rot. Bonds12

About (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21037992) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21037992
Molecular FormulaC25H43NO4
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H43NO4/c1-3-4-8-25(2,28)9-5-6-22-23-18-20(17-21(23)19-24(22)27)7-13-29-14-10-26-11-15-30-16-12-26/h5-6,17,21-24,27-28H,3-4,7-16,18-19H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyKMWHOCWKEGXDMP-SUSZJDFMSA-N
XLogP3.56
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21037992) is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCOCCN3CCOCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is KMWHOCWKEGXDMP-SUSZJDFMSA-N. The full InChI is InChI=1S/C25H43NO4/c1-3-4-8-25(2,28)9-5-6-22-23-18-20(17-21(23)19-24(22)27)7-13-29-14-10-26-11-15-30-16-12-26/h5-6,17,21-24,27-28H,3-4,7-16,18-19H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 421.62 g/mol, XLogP of 3.56, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21037992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).