(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

C29H45NO3 — CID 21038302

IUPAC(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(COCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H45NO3/c1-20(2)30(21(3)4)12-7-13-33-19-24-15-25-18-29(32)27(28(25)17-24)11-10-26(31)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyLQEGLUOBMGEZAS-HRZDNXAHSA-N
MW455.68 g/mol
LogP4.92
Rot. Bonds12

About (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol

(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (PubChem CID 21038302) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.

Molecular Properties

Compound Name(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
PubChem CID21038302
Molecular FormulaC29H45NO3
Molecular Weight455.68 g/mol
Exact Mass455.34
IUPAC Name(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(COCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H45NO3/c1-20(2)30(21(3)4)12-7-13-33-19-24-15-25-18-29(32)27(28(25)17-24)11-10-26(31)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26+,27+,28-,29+/m0/s1
InChIKeyLQEGLUOBMGEZAS-HRZDNXAHSA-N
XLogP4.92
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.68
LogP ≤ 54.92
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The IUPAC name of (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol (CID 21038302) is (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol.
What is the SMILES notation for (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The canonical SMILES for (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(COCCCN(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
The InChIKey is LQEGLUOBMGEZAS-HRZDNXAHSA-N. The full InChI is InChI=1S/C29H45NO3/c1-20(2)30(21(3)4)12-7-13-33-19-24-15-25-18-29(32)27(28(25)17-24)11-10-26(31)16-23-9-6-8-22(5)14-23/h6,8-11,14-15,20-21,25-29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t25-,26+,27+,28-,29+/m0/s1.
What are the key properties of (2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol?
(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol has a molecular weight of 455.68 g/mol, XLogP of 4.92, 12 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-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol is sourced from PubChem (CID 21038302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).