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

C25H44N2O3 — CID 21038118

IUPAC(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O3/c1-3-4-8-25(2,29)9-5-6-22-23-18-20(17-21(23)19-24(22)28)7-10-26-11-12-27-13-15-30-16-14-27/h5-6,17,21-24,26,28-29H,3-4,7-16,18-19H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyLRDWOUZIRCHPBZ-SUSZJDFMSA-N
MW420.64 g/mol
LogP3.13
Rot. Bonds12

About (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038118) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038118
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Name(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O3/c1-3-4-8-25(2,29)9-5-6-22-23-18-20(17-21(23)19-24(22)28)7-10-26-11-12-27-13-15-30-16-14-27/h5-6,17,21-24,26,28-29H,3-4,7-16,18-19H2,1-2H3/b6-5+/t21-,22+,23-,24+,25-/m0/s1
InChIKeyLRDWOUZIRCHPBZ-SUSZJDFMSA-N
XLogP3.13
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 53.13
H-Bond Donors ≤ 53
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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Related Compounds

(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
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038028
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038030
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-piperidin-1-ylethoxy)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038031
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038060
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038062
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038063
(2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038112
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038115
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038117
(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038121
(2R,3R,3aS,6aS)-5-[2-[2-[di(propan-2-yl)amino]ethylamino]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038122

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-ylethylamino)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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038118) is (2R,3R,3aS,6aS)-3-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)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-ylethylamino)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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCNCCN3CCOCC3)=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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is LRDWOUZIRCHPBZ-SUSZJDFMSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-3-4-8-25(2,29)9-5-6-22-23-18-20(17-21(23)19-24(22)28)7-10-26-11-12-27-13-15-30-16-14-27/h5-6,17,21-24,26,28-29H,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-ylethylamino)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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 420.64 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 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-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).