(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene

C27H34O2S — CID 11339219

IUPAC(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene
SMILESCC(C)[C@H]1CCC2=C(S(=O)c3ccccc3)CC[C@H](OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C27H34O2S/c1-20(2)24-15-16-25-26(30(28)23-12-8-5-9-13-23)17-14-22(18-27(24,25)3)29-19-21-10-6-4-7-11-21/h4-13,20,22,24H,14-19H2,1-3H3/t22-,24+,27+,30?/m0/s1
InChIKeyIHPIBVMWAAANJH-VEWIYTPZSA-N
MW422.63 g/mol
LogP6.89
Rot. Bonds6

About (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene

(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene (PubChem CID 11339219) has the molecular formula C27H34O2S and a molecular weight of 422.63 g/mol. Its IUPAC name is (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene.

Molecular Properties

Compound Name(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene
PubChem CID11339219
Molecular FormulaC27H34O2S
Molecular Weight422.63 g/mol
Exact Mass422.23
IUPAC Name(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene
SMILESCC(C)[C@H]1CCC2=C(S(=O)c3ccccc3)CC[C@H](OCc3ccccc3)C[C@@]21C
InChIInChI=1S/C27H34O2S/c1-20(2)24-15-16-25-26(30(28)23-12-8-5-9-13-23)17-14-22(18-27(24,25)3)29-19-21-10-6-4-7-11-21/h4-13,20,22,24H,14-19H2,1-3H3/t22-,24+,27+,30?/m0/s1
InChIKeyIHPIBVMWAAANJH-VEWIYTPZSA-N
XLogP6.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.63
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene with MolForge

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Launch Full Analysis

Related Compounds

4-(4-fluorophenyl)sulfonyl-5-methyl-5-phenyl-2H-furan
CID 175805014
2-(Benzenesulfonyl)-2-ethyl-3-phenyloxirane
CID 14272471
4-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 11141555
(1S,4R,5R,7S)-10-(benzenesulfinyl)-5-methyl-4-propan-2-yl-11-oxatricyclo[5.3.1.01,5]undec-9-ene
CID 11232790
(2S,3S)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
CID 11758898
3-(4-Methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 14296298
5-Methyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydrofuran
CID 14296299
(2R,3R)-2-(benzenesulfonyl)-3-(4-tert-butylphenyl)oxirane
CID 24763889
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-2-phenyl-2H-furan
CID 132600195
(2S,3R)-3-(benzenesulfonyl)-2-phenyloxolane
CID 134982016
(2R,3R)-2-(benzenesulfonyl)-3-(3,5-ditert-butylphenyl)oxirane
CID 134999465
(2R,3R)-2-(benzenesulfonyl)-3-(4-propan-2-ylphenyl)oxirane
CID 135055182

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene?
The IUPAC name of (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene (CID 11339219) is (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene.
What is the SMILES notation for (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene?
The canonical SMILES for (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene is CC(C)[C@H]1CCC2=C(S(=O)c3ccccc3)CC[C@H](OCc3ccccc3)C[C@@]21C.
What is the InChIKey of (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene?
The InChIKey is IHPIBVMWAAANJH-VEWIYTPZSA-N. The full InChI is InChI=1S/C27H34O2S/c1-20(2)24-15-16-25-26(30(28)23-12-8-5-9-13-23)17-14-22(18-27(24,25)3)29-19-21-10-6-4-7-11-21/h4-13,20,22,24H,14-19H2,1-3H3/t22-,24+,27+,30?/m0/s1.
What are the key properties of (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene?
(3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene has a molecular weight of 422.63 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5S)-8-(benzenesulfinyl)-3a-methyl-5-phenylmethoxy-3-propan-2-yl-2,3,4,5,6,7-hexahydro-1H-azulene is sourced from PubChem (CID 11339219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).