(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol

C18H31NO — CID 10265530

IUPAC(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol
SMILESCC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@H](C)N
InChIInChI=1S/C18H31NO/c1-3-4-6-14-9-10-15-7-5-8-16(15)17(14)11-12-18(20)13(2)19/h4,6,9-10,13-18,20H,3,5,7-8,11-12,19H2,1-2H3/b6-4+/t13-,14+,15-,16+,17+,18-/m0/s1
InChIKeyJCMLOIKRBBQIBA-HKYLSEBASA-N
MW277.45 g/mol
LogP3.66
Rot. Bonds6

About (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol

(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol (PubChem CID 10265530) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol
PubChem CID10265530
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol
SMILESCC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@H](C)N
InChIInChI=1S/C18H31NO/c1-3-4-6-14-9-10-15-7-5-8-16(15)17(14)11-12-18(20)13(2)19/h4,6,9-10,13-18,20H,3,5,7-8,11-12,19H2,1-2H3/b6-4+/t13-,14+,15-,16+,17+,18-/m0/s1
InChIKeyJCMLOIKRBBQIBA-HKYLSEBASA-N
XLogP3.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol?
The IUPAC name of (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol (CID 10265530) is (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol.
What is the SMILES notation for (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol?
The canonical SMILES for (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol is CC/C=C/[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1CC[C@H](O)[C@H](C)N.
What is the InChIKey of (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol?
The InChIKey is JCMLOIKRBBQIBA-HKYLSEBASA-N. The full InChI is InChI=1S/C18H31NO/c1-3-4-6-14-9-10-15-7-5-8-16(15)17(14)11-12-18(20)13(2)19/h4,6,9-10,13-18,20H,3,5,7-8,11-12,19H2,1-2H3/b6-4+/t13-,14+,15-,16+,17+,18-/m0/s1.
What are the key properties of (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol?
(3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol has a molecular weight of 277.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3aR,4S,5R,7aS)-5-[(E)-but-1-enyl]-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]-4-aminopentan-3-ol is sourced from PubChem (CID 10265530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).