(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C26H45NO3S — CID 91590278

IUPAC(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-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(CSCCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3S/c1-3-4-6-20(2)15-23(28)7-8-24-25-17-21(16-22(25)18-26(24)29)19-31-14-5-9-27-10-12-30-13-11-27/h7-8,16,20,22-26,28-29H,3-6,9-15,17-19H2,1-2H3/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyQUGHYVKBDJCCIQ-MFJVRWMJSA-N
MW451.72 g/mol
LogP4.52
Rot. Bonds13

About (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 91590278) has the molecular formula C26H45NO3S and a molecular weight of 451.72 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID91590278
Molecular FormulaC26H45NO3S
Molecular Weight451.72 g/mol
Exact Mass451.31
IUPAC Name(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-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(CSCCCN3CCOCC3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C26H45NO3S/c1-3-4-6-20(2)15-23(28)7-8-24-25-17-21(16-22(25)18-26(24)29)19-31-14-5-9-27-10-12-30-13-11-27/h7-8,16,20,22-26,28-29H,3-6,9-15,17-19H2,1-2H3/t20-,22-,23+,24+,25-,26+/m0/s1
InChIKeyQUGHYVKBDJCCIQ-MFJVRWMJSA-N
XLogP4.52
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.72
LogP ≤ 54.52
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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Related Compounds

(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)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(5-piperidin-1-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91290407
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxyoct-1-enyl]-5-(5-morpholin-4-ylpentyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038851
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methoxy]-1-morpholin-4-ylpropan-1-one
CID 21038084
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 5311245
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-pyrrolidin-1-ylhexan-1-one
CID 91411122
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-[2-(2-pyrrolidin-1-ylethylsulfanyl)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91506671
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylpropanamide
CID 21039292
(2R,3R,3aS,6aS)-5-[5-(2-hydroxyethylamino)pentyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90846116
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91234132
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dipropylpentanamide
CID 91443628

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 91590278) is (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-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(CSCCCN3CCOCC3)=C[C@H]2C[C@H]1O.
What is the InChIKey of (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is QUGHYVKBDJCCIQ-MFJVRWMJSA-N. The full InChI is InChI=1S/C26H45NO3S/c1-3-4-6-20(2)15-23(28)7-8-24-25-17-21(16-22(25)18-26(24)29)19-31-14-5-9-27-10-12-30-13-11-27/h7-8,16,20,22-26,28-29H,3-6,9-15,17-19H2,1-2H3/t20-,22-,23+,24+,25-,26+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 451.72 g/mol, XLogP of 4.52, 13 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-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-(3-morpholin-4-ylpropylsulfanylmethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 91590278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).