(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one

C24H30O5S — CID 169192213

IUPAC(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one
SMILESC=C1[C@@H]2CCC(=O)C(COC)C(Sc3ccccc3)CC[C@@]3(C)O[C@@H]3[C@H]2OC12CO2
InChIInChI=1S/C24H30O5S/c1-15-17-9-10-19(25)18(13-26-3)20(30-16-7-5-4-6-8-16)11-12-23(2)22(29-23)21(17)28-24(15)14-27-24/h4-8,17-18,20-22H,1,9-14H2,2-3H3/t17-,18?,20?,21-,22+,23+,24?/m0/s1
InChIKeyZDCAUORVWWCQOK-IHEGUESCSA-N
MW430.57 g/mol
LogP4.01
Rot. Bonds4

About (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one

(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one (PubChem CID 169192213) has the molecular formula C24H30O5S and a molecular weight of 430.57 g/mol. Its IUPAC name is (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one.

Molecular Properties

Compound Name(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one
PubChem CID169192213
Molecular FormulaC24H30O5S
Molecular Weight430.57 g/mol
Exact Mass430.18
IUPAC Name(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one
SMILESC=C1[C@@H]2CCC(=O)C(COC)C(Sc3ccccc3)CC[C@@]3(C)O[C@@H]3[C@H]2OC12CO2
InChIInChI=1S/C24H30O5S/c1-15-17-9-10-19(25)18(13-26-3)20(30-16-7-5-4-6-8-16)11-12-23(2)22(29-23)21(17)28-24(15)14-27-24/h4-8,17-18,20-22H,1,9-14H2,2-3H3/t17-,18?,20?,21-,22+,23+,24?/m0/s1
InChIKeyZDCAUORVWWCQOK-IHEGUESCSA-N
XLogP4.01
TPSA60.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,5R,8E,13S,14R,15R)-5,9,13-trimethyl-17-oxo-18-(phenylsulfanylmethyl)-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 45029453
(2R,6S)-2-[(4R,5S)-5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
CID 23582944
2-[(2R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]prop-2-enal
CID 146504957
(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
(4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-4-methylhexan-2-one
CID 174100153
methyl (1'R,2'R,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10498052
methyl (1'R,2'S,5'S)-5'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,3'-8-oxabicyclo[3.2.1]octane]-2'-carboxylate
CID 10807780
(2R,6S)-2-[(4R,5S)-5-[(3,3-dimethyloxiran-2-yl)methyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-5-methyl-6-[(E)-3-methyl-5-phenylsulfanylpent-3-enyl]-3,6-dihydro-2H-pyran
CID 11102968

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one?
The IUPAC name of (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one (CID 169192213) is (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one.
What is the SMILES notation for (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one?
The canonical SMILES for (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one is C=C1[C@@H]2CCC(=O)C(COC)C(Sc3ccccc3)CC[C@@]3(C)O[C@@H]3[C@H]2OC12CO2.
What is the InChIKey of (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one?
The InChIKey is ZDCAUORVWWCQOK-IHEGUESCSA-N. The full InChI is InChI=1S/C24H30O5S/c1-15-17-9-10-19(25)18(13-26-3)20(30-16-7-5-4-6-8-16)11-12-23(2)22(29-23)21(17)28-24(15)14-27-24/h4-8,17-18,20-22H,1,9-14H2,2-3H3/t17-,18?,20?,21-,22+,23+,24?/m0/s1.
What are the key properties of (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one?
(1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one has a molecular weight of 430.57 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,12S)-8-(methoxymethyl)-4-methyl-13-methylidene-7-phenylsulfanylspiro[3,15-dioxatricyclo[10.3.0.02,4]pentadecane-14,2'-oxirane]-9-one is sourced from PubChem (CID 169192213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).