(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene

C28H33OP — CID 14897930

IUPAC(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene
SMILESCC(C)(C)[C@@H]1C=C2C(P(=O)(c3ccccc3)c3ccccc3)=C3CCC[C@@H]3C[C@H]2C1
InChIInChI=1S/C28H33OP/c1-28(2,3)22-18-21-17-20-11-10-16-25(20)27(26(21)19-22)30(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,19-22H,10-11,16-18H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyQWLXZHPJOOEZNQ-FSSWDIPSSA-N
MW416.55 g/mol
LogP7.07
Rot. Bonds3

About (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene

(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene (PubChem CID 14897930) has the molecular formula C28H33OP and a molecular weight of 416.55 g/mol. Its IUPAC name is (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene.

Molecular Properties

Compound Name(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene
PubChem CID14897930
Molecular FormulaC28H33OP
Molecular Weight416.55 g/mol
Exact Mass416.23
IUPAC Name(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene
SMILESCC(C)(C)[C@@H]1C=C2C(P(=O)(c3ccccc3)c3ccccc3)=C3CCC[C@@H]3C[C@H]2C1
InChIInChI=1S/C28H33OP/c1-28(2,3)22-18-21-17-20-11-10-16-25(20)27(26(21)19-22)30(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,19-22H,10-11,16-18H2,1-3H3/t20-,21+,22+/m1/s1
InChIKeyQWLXZHPJOOEZNQ-FSSWDIPSSA-N
XLogP7.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 102126309
N-[(2S,6aR)-3-phenyl-1,2,4,5,6,6a-hexahydropentalen-2-yl]acetamide
CID 10490303
(1R,2R)-2-(2-diphenylphosphorylpropan-2-yl)-1-phenyl-1λ5-phospholane 1-oxide
CID 91380508
1-dibutylphosphorylbutane;diphenylphosphorylbenzene
CID 174710140
diphenylphosphorylbenzene;terbium
CID 86595283
8-phenylsulfanyl-1,2,3,4,4a,5,6,7-octahydronaphthalene
CID 102040121
diiodocobalt;bis(diphenylphosphorylbenzene)
CID 154702808
ethyl (2R,3R,4aR)-8-oxo-3-phenyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-2-carboxylate
CID 102446817
2-(4-diphenylphosphorylphenyl)-1,3-dioxolane
CID 169083681
1-cyclohexyl-2-[(2-cyclohexylphenoxy)-phenylphosphoryl]oxybenzene
CID 87156210
(3R)-3-phenylcyclohexan-1-one
CID 11041212
[cyclopropyl(methyl)phosphoryl]benzene
CID 601643

Frequently Asked Questions

What is the IUPAC name of (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene?
The IUPAC name of (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene (CID 14897930) is (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene.
What is the SMILES notation for (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene?
The canonical SMILES for (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene is CC(C)(C)[C@@H]1C=C2C(P(=O)(c3ccccc3)c3ccccc3)=C3CCC[C@@H]3C[C@H]2C1.
What is the InChIKey of (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene?
The InChIKey is QWLXZHPJOOEZNQ-FSSWDIPSSA-N. The full InChI is InChI=1S/C28H33OP/c1-28(2,3)22-18-21-17-20-11-10-16-25(20)27(26(21)19-22)30(29,23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-9,12-15,19-22H,10-11,16-18H2,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene?
(3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene has a molecular weight of 416.55 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4aS,6S)-6-tert-butyl-8-diphenylphosphoryl-1,2,3,3a,4,4a,5,6-octahydro-s-indacene is sourced from PubChem (CID 14897930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).