(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one

C25H32O7S — CID 11005288

IUPAC(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one
SMILESCC1=C2C3(OCCO3)C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C25H32O7S/c1-16-11-12-24-19(31-23(4,5)32-24)15-18(33(27,28)17-9-7-6-8-10-17)21(26)25(29-13-14-30-25)20(16)22(24,2)3/h6-10,18-19H,11-15H2,1-5H3/t18?,19-,24+/m0/s1
InChIKeyRPQYFUFSPUZOQY-OZOSHOQESA-N
MW476.59 g/mol
LogP3.57
Rot. Bonds2

About (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one

(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one (PubChem CID 11005288) has the molecular formula C25H32O7S and a molecular weight of 476.59 g/mol. Its IUPAC name is (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one.

Molecular Properties

Compound Name(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one
PubChem CID11005288
Molecular FormulaC25H32O7S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one
SMILESCC1=C2C3(OCCO3)C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C
InChIInChI=1S/C25H32O7S/c1-16-11-12-24-19(31-23(4,5)32-24)15-18(33(27,28)17-9-7-6-8-10-17)21(26)25(29-13-14-30-25)20(16)22(24,2)3/h6-10,18-19H,11-15H2,1-5H3/t18?,19-,24+/m0/s1
InChIKeyRPQYFUFSPUZOQY-OZOSHOQESA-N
XLogP3.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one with MolForge

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Related Compounds

(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-one
CID 11155262
[(6S)-6-[2-[(3aS,7aS)-3-methylidene-5-oxo-3a,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-yl]ethyl]-2-[[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]methyl]-4-methyl-3,6-dihydro-2H-pyran-3-yl]methyl 2-methoxyacetate
CID 169854055
2-[(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-en-7-yl]-1,3-dioxolane-2-carbaldehyde
CID 10950911
(1R,3S,4R,5S)-4-[(Z,1S,2S)-5-(benzenesulfonyl)-2-methoxy-1-(methoxymethoxy)-4-methylpent-3-enyl]-3-methoxy-7,7-dimethyl-2-oxabicyclo[3.2.0]heptane-1-carbaldehyde
CID 177603592

Frequently Asked Questions

What is the IUPAC name of (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one?
The IUPAC name of (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one (CID 11005288) is (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one.
What is the SMILES notation for (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one?
The canonical SMILES for (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one is CC1=C2C3(OCCO3)C(=O)C(S(=O)(=O)c3ccccc3)C[C@@H]3OC(C)(C)O[C@@]3(CC1)C2(C)C.
What is the InChIKey of (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one?
The InChIKey is RPQYFUFSPUZOQY-OZOSHOQESA-N. The full InChI is InChI=1S/C25H32O7S/c1-16-11-12-24-19(31-23(4,5)32-24)15-18(33(27,28)17-9-7-6-8-10-17)21(26)25(29-13-14-30-25)20(16)22(24,2)3/h6-10,18-19H,11-15H2,1-5H3/t18?,19-,24+/m0/s1.
What are the key properties of (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one?
(1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one has a molecular weight of 476.59 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'S)-7'-(benzenesulfonyl)-3',3',11',14',14'-pentamethylspiro[1,3-dioxolane-2,9'-2,4-dioxatricyclo[8.3.1.01,5]tetradec-10-ene]-8'-one is sourced from PubChem (CID 11005288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).