[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate

C22H32O5S — CID 134937063

IUPAC[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate
SMILESC=C(C)C1OC2(CCCC2)O[C@H]([C@H](C)COS(=O)(=O)c2ccc(C)cc2)[C@@H]1C
InChIInChI=1S/C22H32O5S/c1-15(2)20-18(5)21(27-22(26-20)12-6-7-13-22)17(4)14-25-28(23,24)19-10-8-16(3)9-11-19/h8-11,17-18,20-21H,1,6-7,12-14H2,2-5H3/t17-,18-,20?,21-/m1/s1
InChIKeyBTGCOPDFTXIVPL-IDCIOKQTSA-N
MW408.56 g/mol
LogP4.60
Rot. Bonds6

About [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate

[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 134937063) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate
PubChem CID134937063
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate
SMILESC=C(C)C1OC2(CCCC2)O[C@H]([C@H](C)COS(=O)(=O)c2ccc(C)cc2)[C@@H]1C
InChIInChI=1S/C22H32O5S/c1-15(2)20-18(5)21(27-22(26-20)12-6-7-13-22)17(4)14-25-28(23,24)19-10-8-16(3)9-11-19/h8-11,17-18,20-21H,1,6-7,12-14H2,2-5H3/t17-,18-,20?,21-/m1/s1
InChIKeyBTGCOPDFTXIVPL-IDCIOKQTSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate (CID 134937063) is [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate is C=C(C)C1OC2(CCCC2)O[C@H]([C@H](C)COS(=O)(=O)c2ccc(C)cc2)[C@@H]1C.
What is the InChIKey of [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is BTGCOPDFTXIVPL-IDCIOKQTSA-N. The full InChI is InChI=1S/C22H32O5S/c1-15(2)20-18(5)21(27-22(26-20)12-6-7-13-22)17(4)14-25-28(23,24)19-10-8-16(3)9-11-19/h8-11,17-18,20-21H,1,6-7,12-14H2,2-5H3/t17-,18-,20?,21-/m1/s1.
What are the key properties of [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate?
[(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 408.56 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(7R,8S)-8-methyl-9-prop-1-en-2-yl-6,10-dioxaspiro[4.5]decan-7-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 134937063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).