(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione

C22H26O5S — CID 169192248

IUPAC(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC(Sc3ccccc3)C(COC)C(=O)C[C@@H]12
InChIInChI=1S/C22H26O5S/c1-13-15-11-17(23)16(12-25-3)18(28-14-7-5-4-6-8-14)9-10-22(2)20(27-22)19(15)26-21(13)24/h4-8,15-16,18-20H,1,9-12H2,2-3H3/t15-,16?,18?,19-,20+,22+/m0/s1
InChIKeyMYBRYUQARHCCDM-UFTJKIAWSA-N
MW402.51 g/mol
LogP3.42
Rot. Bonds4

About (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione

(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione (PubChem CID 169192248) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione.

Molecular Properties

Compound Name(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione
PubChem CID169192248
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Name(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC(Sc3ccccc3)C(COC)C(=O)C[C@@H]12
InChIInChI=1S/C22H26O5S/c1-13-15-11-17(23)16(12-25-3)18(28-14-7-5-4-6-8-14)9-10-22(2)20(27-22)19(15)26-21(13)24/h4-8,15-16,18-20H,1,9-12H2,2-3H3/t15-,16?,18?,19-,20+,22+/m0/s1
InChIKeyMYBRYUQARHCCDM-UFTJKIAWSA-N
XLogP3.42
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione?
The IUPAC name of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione (CID 169192248) is (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione.
What is the SMILES notation for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione?
The canonical SMILES for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione is C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CCC(Sc3ccccc3)C(COC)C(=O)C[C@@H]12.
What is the InChIKey of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione?
The InChIKey is MYBRYUQARHCCDM-UFTJKIAWSA-N. The full InChI is InChI=1S/C22H26O5S/c1-13-15-11-17(23)16(12-25-3)18(28-14-7-5-4-6-8-14)9-10-22(2)20(27-22)19(15)26-21(13)24/h4-8,15-16,18-20H,1,9-12H2,2-3H3/t15-,16?,18?,19-,20+,22+/m0/s1.
What are the key properties of (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione?
(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione has a molecular weight of 402.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-7-phenylsulfanyl-3,14-dioxatricyclo[9.3.0.02,4]tetradecane-9,13-dione is sourced from PubChem (CID 169192248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).