[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate

C24H37O3P3 — CID 153117585

IUPAC[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2Cc3cccc(OC(C)=O)c3C[C@H]2C[C@H]1C)OP(P)P
InChIInChI=1S/C24H37O3P3/c1-4-5-6-9-20(27-30(28)29)11-12-21-16(2)13-19-15-23-18(14-22(19)21)8-7-10-24(23)26-17(3)25/h7-8,10-12,16,19-22H,4-6,9,13-15,28-29H2,1-3H3/b12-11+/t16-,19-,20+,21+,22+/m1/s1
InChIKeyVUEYTGDACADHJS-FDZXOFLGSA-N
MW466.48 g/mol
LogP7.10
Rot. Bonds9

About [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate

[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate (PubChem CID 153117585) has the molecular formula C24H37O3P3 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate
PubChem CID153117585
Molecular FormulaC24H37O3P3
Molecular Weight466.48 g/mol
Exact Mass466.20
IUPAC Name[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate
SMILESCCCCC[C@@H](/C=C/[C@@H]1[C@H]2Cc3cccc(OC(C)=O)c3C[C@H]2C[C@H]1C)OP(P)P
InChIInChI=1S/C24H37O3P3/c1-4-5-6-9-20(27-30(28)29)11-12-21-16(2)13-19-15-23-18(14-22(19)21)8-7-10-24(23)26-17(3)25/h7-8,10-12,16,19-22H,4-6,9,13-15,28-29H2,1-3H3/b12-11+/t16-,19-,20+,21+,22+/m1/s1
InChIKeyVUEYTGDACADHJS-FDZXOFLGSA-N
XLogP7.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate with MolForge

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Related Compounds

1-[[(1R,2R,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoct-1-enyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-3-hydroxypropan-2-one
CID 123978161
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-hydroxyoct-1-enyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetonitrile
CID 71268546
(2R,3R,4R)-3-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-4-methyl-2-[(3-methylphenyl)methyl]cyclopentan-1-one
CID 71277383
2-[[2-acetyloxy-1-(3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 78057440
2-[[(2R)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid;propan-2-yl acetate
CID 156644881
2-[[(1S,2S,3aR,9aR)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 156614132
[(6S,7S)-6,7-dihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl] acetate
CID 95480102
methyl 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-(3-methyloctyl)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetate
CID 59773112
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-5-methanidyloxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-2-ol;yttrium
CID 162451509
[(E,3S)-1-[(1R,2R)-2-hydroxy-4-oxocyclopentyl]oct-1-en-3-yl] acetate
CID 69251940
2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2-[(2R)-2-hydroxypropanoyl]oxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
CID 135139736
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-8,8,8-trideuterio-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-2,2-dideuterioacetic acid
CID 44594429

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate?
The IUPAC name of [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate (CID 153117585) is [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate.
What is the SMILES notation for [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate?
The canonical SMILES for [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate is CCCCC[C@@H](/C=C/[C@@H]1[C@H]2Cc3cccc(OC(C)=O)c3C[C@H]2C[C@H]1C)OP(P)P.
What is the InChIKey of [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate?
The InChIKey is VUEYTGDACADHJS-FDZXOFLGSA-N. The full InChI is InChI=1S/C24H37O3P3/c1-4-5-6-9-20(27-30(28)29)11-12-21-16(2)13-19-15-23-18(14-22(19)21)8-7-10-24(23)26-17(3)25/h7-8,10-12,16,19-22H,4-6,9,13-15,28-29H2,1-3H3/b12-11+/t16-,19-,20+,21+,22+/m1/s1.
What are the key properties of [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate?
[(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate has a molecular weight of 466.48 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3aR,9aS)-1-[(E,3S)-3-bis(phosphanyl)phosphanyloxyoct-1-enyl]-2-methyl-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl] acetate is sourced from PubChem (CID 153117585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).