(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H36O3 — CID 57111588

IUPAC(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)COCC=CC(C)[C@H]1CC[C@@H]2C(=O)CCC[C@]21C
InChIInChI=1S/C21H36O3/c1-5-21(23,6-2)15-24-14-8-9-16(3)17-11-12-18-19(22)10-7-13-20(17,18)4/h8-9,16-18,23H,5-7,10-15H2,1-4H3/t16?,17-,18-,20+/m1/s1
InChIKeyPJMZQKAXPBUTSM-HLXRUJDUSA-N
MW336.52 g/mol
LogP4.53
Rot. Bonds8

About (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 57111588) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID57111588
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCCC(O)(CC)COCC=CC(C)[C@H]1CC[C@@H]2C(=O)CCC[C@]21C
InChIInChI=1S/C21H36O3/c1-5-21(23,6-2)15-24-14-8-9-16(3)17-11-12-18-19(22)10-7-13-20(17,18)4/h8-9,16-18,23H,5-7,10-15H2,1-4H3/t16?,17-,18-,20+/m1/s1
InChIKeyPJMZQKAXPBUTSM-HLXRUJDUSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one with MolForge

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Related Compounds

(1R,3aR,7aR)-1-[(E)-5-(2-ethyl-2-trimethylsilyloxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 67681989
(1R,3aR,7aR)-1-[(E,2S)-6-methoxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58221246
(1R,3aR,7aR)-7a-methyl-1-[(E,2R,5S)-5,6,6-trimethylhept-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;(1R,3aR,7aR)-1-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 160694280
1-[(2R,3E,5E)-7-ethyl-7-methylnona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58673026
(1R,3aS,4R,7aS)-1-[5-(2-hydroxy-2-propylpentoxy)pent-3-en-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57069418
1-[1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 77399219
1-[(E,2R)-6-(methoxymethoxy)-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58672946
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(7aR)-1-[(2R)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 54187948
(1R,3aR,7aR)-1-[(2R,3E,5E)-6-tert-butylsulfonylhexa-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 12020618
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 57111588) is (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CCC(O)(CC)COCC=CC(C)[C@H]1CC[C@@H]2C(=O)CCC[C@]21C.
What is the InChIKey of (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is PJMZQKAXPBUTSM-HLXRUJDUSA-N. The full InChI is InChI=1S/C21H36O3/c1-5-21(23,6-2)15-24-14-8-9-16(3)17-11-12-18-19(22)10-7-13-20(17,18)4/h8-9,16-18,23H,5-7,10-15H2,1-4H3/t16?,17-,18-,20+/m1/s1.
What are the key properties of (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 336.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,7aS)-1-[5-(2-ethyl-2-hydroxybutoxy)pent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 57111588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).