[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate

C20H28O7S — CID 135020012

IUPAC[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@H](O)[C@@]3(C)CCC4(C[C@@]23O)OCCO4)cc1
InChIInChI=1S/C20H28O7S/c1-14-3-5-15(6-4-14)28(23,24)27-17-8-7-16(21)18(2)9-10-19(13-20(17,18)22)25-11-12-26-19/h3-6,16-17,21-22H,7-13H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyFTYXJPPXDQNEBD-JRBPQWBISA-N
MW412.50 g/mol
LogP1.89
Rot. Bonds3

About [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate

[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate (PubChem CID 135020012) has the molecular formula C20H28O7S and a molecular weight of 412.50 g/mol. Its IUPAC name is [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate
PubChem CID135020012
Molecular FormulaC20H28O7S
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CC[C@H](O)[C@@]3(C)CCC4(C[C@@]23O)OCCO4)cc1
InChIInChI=1S/C20H28O7S/c1-14-3-5-15(6-4-14)28(23,24)27-17-8-7-16(21)18(2)9-10-19(13-20(17,18)22)25-11-12-26-19/h3-6,16-17,21-22H,7-13H2,1-2H3/t16-,17+,18+,20+/m0/s1
InChIKeyFTYXJPPXDQNEBD-JRBPQWBISA-N
XLogP1.89
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate (CID 135020012) is [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CC[C@H](O)[C@@]3(C)CCC4(C[C@@]23O)OCCO4)cc1.
What is the InChIKey of [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate?
The InChIKey is FTYXJPPXDQNEBD-JRBPQWBISA-N. The full InChI is InChI=1S/C20H28O7S/c1-14-3-5-15(6-4-14)28(23,24)27-17-8-7-16(21)18(2)9-10-19(13-20(17,18)22)25-11-12-26-19/h3-6,16-17,21-22H,7-13H2,1-2H3/t16-,17+,18+,20+/m0/s1.
What are the key properties of [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate?
[(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate has a molecular weight of 412.50 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,4'S,4'aR,8'aS)-4',8'a-dihydroxy-4'a-methylspiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]-1'-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 135020012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).