9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]

C21H24O3S — CID 134832528

IUPAC9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
SMILESCC1(Sc2ccccc2)CC23C=CCC(O1)C2CC1(C=C3)OCCO1
InChIInChI=1S/C21H24O3S/c1-19(25-16-6-3-2-4-7-16)15-20-9-5-8-18(24-19)17(20)14-21(11-10-20)22-12-13-23-21/h2-7,9-11,17-18H,8,12-15H2,1H3
InChIKeyIANQAVFGTNGXDI-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.55
Rot. Bonds2

About 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]

9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene] (PubChem CID 134832528) has the molecular formula C21H24O3S and a molecular weight of 356.49 g/mol. Its IUPAC name is 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene].

Molecular Properties

Compound Name9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
PubChem CID134832528
Molecular FormulaC21H24O3S
Molecular Weight356.49 g/mol
Exact Mass356.14
IUPAC Name9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
SMILESCC1(Sc2ccccc2)CC23C=CCC(O1)C2CC1(C=C3)OCCO1
InChIInChI=1S/C21H24O3S/c1-19(25-16-6-3-2-4-7-16)15-20-9-5-8-18(24-19)17(20)14-21(11-10-20)22-12-13-23-21/h2-7,9-11,17-18H,8,12-15H2,1H3
InChIKeyIANQAVFGTNGXDI-UHFFFAOYSA-N
XLogP4.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]dec-6-ene
CID 134936548
(8S,10R,13S,14S)-13-methyl-10-(2-phenylsulfanylethyl)spiro[1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 67741684
(4S,5S)-7-(2,3-dihydro-1,4-dioxin-5-yl)-2,2,6,6,8-pentamethyl-4-(2-phenylsulfanylethyl)-1,3-dioxaspiro[4.5]dec-7-ene
CID 10906135
(1S,5S,6Z)-9-(benzenesulfonyl)-3,3,7,11,14,14-hexamethyl-2,4-dioxatricyclo[8.3.1.01,5]tetradeca-6,10-diene
CID 11101789
8-[3-(Phenylsulfanyl)propyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 13213604
(1'R,6'S,7'S)-9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
CID 25098920

Frequently Asked Questions

What is the IUPAC name of 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]?
The IUPAC name of 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene] (CID 134832528) is 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene].
What is the SMILES notation for 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]?
The canonical SMILES for 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene] is CC1(Sc2ccccc2)CC23C=CCC(O1)C2CC1(C=C3)OCCO1.
What is the InChIKey of 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]?
The InChIKey is IANQAVFGTNGXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S/c1-19(25-16-6-3-2-4-7-16)15-20-9-5-8-18(24-19)17(20)14-21(11-10-20)22-12-13-23-21/h2-7,9-11,17-18H,8,12-15H2,1H3.
What are the key properties of 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]?
9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene] has a molecular weight of 356.49 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene] is sourced from PubChem (CID 134832528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).