(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C27H49NO3 — CID 21038019

IUPAC(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H49NO3/c1-7-8-9-20(2)16-23(29)10-11-24-25-18-21(17-22(25)19-26(24)30)12-14-31-15-13-28(6)27(3,4)5/h10-11,17,20,22-26,29-30H,7-9,12-16,18-19H2,1-6H3/b11-10+/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyDULZTMSOMAYZHQ-CSDCFYRQSA-N
MW435.69 g/mol
LogP5.20
Rot. Bonds13

About (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038019) has the molecular formula C27H49NO3 and a molecular weight of 435.69 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038019
Molecular FormulaC27H49NO3
Molecular Weight435.69 g/mol
Exact Mass435.37
IUPAC Name(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H49NO3/c1-7-8-9-20(2)16-23(29)10-11-24-25-18-21(17-22(25)19-26(24)30)12-14-31-15-13-28(6)27(3,4)5/h10-11,17,20,22-26,29-30H,7-9,12-16,18-19H2,1-6H3/b11-10+/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyDULZTMSOMAYZHQ-CSDCFYRQSA-N
XLogP5.20
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038019) is (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is CCCC[C@H](C)C[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCOCCN(C)C(C)(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is DULZTMSOMAYZHQ-CSDCFYRQSA-N. The full InChI is InChI=1S/C27H49NO3/c1-7-8-9-20(2)16-23(29)10-11-24-25-18-21(17-22(25)19-26(24)30)12-14-31-15-13-28(6)27(3,4)5/h10-11,17,20,22-26,29-30H,7-9,12-16,18-19H2,1-6H3/b11-10+/t20-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 435.69 g/mol, XLogP of 5.20, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethyl]-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).