(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]

C27H30O4S — CID 101359437

IUPAC(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]
SMILESO=S(=O)(c1ccccc1)[C@@H]1CC2(C[C@@]3(C#Cc4ccccc4)CCCCC[C@@H]13)OCCO2
InChIInChI=1S/C27H30O4S/c28-32(29,23-12-6-2-7-13-23)25-20-27(30-18-19-31-27)21-26(16-9-3-8-14-24(25)26)17-15-22-10-4-1-5-11-22/h1-2,4-7,10-13,24-25H,3,8-9,14,16,18-21H2/t24-,25+,26-/m0/s1
InChIKeyFZICTQNZIKVPIC-NXCFDTQHSA-N
MW450.60 g/mol
LogP4.98
Rot. Bonds2

About (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]

(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] (PubChem CID 101359437) has the molecular formula C27H30O4S and a molecular weight of 450.60 g/mol. Its IUPAC name is (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene].

Molecular Properties

Compound Name(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]
PubChem CID101359437
Molecular FormulaC27H30O4S
Molecular Weight450.60 g/mol
Exact Mass450.19
IUPAC Name(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]
SMILESO=S(=O)(c1ccccc1)[C@@H]1CC2(C[C@@]3(C#Cc4ccccc4)CCCCC[C@@H]13)OCCO2
InChIInChI=1S/C27H30O4S/c28-32(29,23-12-6-2-7-13-23)25-20-27(30-18-19-31-27)21-26(16-9-3-8-14-24(25)26)17-15-22-10-4-1-5-11-22/h1-2,4-7,10-13,24-25H,3,8-9,14,16,18-21H2/t24-,25+,26-/m0/s1
InChIKeyFZICTQNZIKVPIC-NXCFDTQHSA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.60
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]?
The IUPAC name of (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] (CID 101359437) is (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene].
What is the SMILES notation for (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]?
The canonical SMILES for (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] is O=S(=O)(c1ccccc1)[C@@H]1CC2(C[C@@]3(C#Cc4ccccc4)CCCCC[C@@H]13)OCCO2.
What is the InChIKey of (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]?
The InChIKey is FZICTQNZIKVPIC-NXCFDTQHSA-N. The full InChI is InChI=1S/C27H30O4S/c28-32(29,23-12-6-2-7-13-23)25-20-27(30-18-19-31-27)21-26(16-9-3-8-14-24(25)26)17-15-22-10-4-1-5-11-22/h1-2,4-7,10-13,24-25H,3,8-9,14,16,18-21H2/t24-,25+,26-/m0/s1.
What are the key properties of (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene]?
(1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] has a molecular weight of 450.60 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aS,9'aR)-1'-(benzenesulfonyl)-4'a-(2-phenylethynyl)spiro[1,3-dioxolane-2,3'-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene] is sourced from PubChem (CID 101359437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).