(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

C25H34O4S — CID 10906135

IUPAC(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
SMILESCC1=C(C2=COCCO2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2CCSc1ccccc1
InChIInChI=1S/C25H34O4S/c1-18-11-13-25(23(2,3)22(18)20-17-26-14-15-27-20)21(28-24(4,5)29-25)12-16-30-19-9-7-6-8-10-19/h6-10,17,21H,11-16H2,1-5H3/t21-,25+/m0/s1
InChIKeyMLRWUHYYQAXRHQ-SQJMNOBHSA-N
MW430.61 g/mol
LogP6.08
Rot. Bonds5

About (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

(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 (PubChem CID 10906135) has the molecular formula C25H34O4S and a molecular weight of 430.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10906135
Molecular FormulaC25H34O4S
Molecular Weight430.61 g/mol
Exact Mass430.22
IUPAC Name(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
SMILESCC1=C(C2=COCCO2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2CCSc1ccccc1
InChIInChI=1S/C25H34O4S/c1-18-11-13-25(23(2,3)22(18)20-17-26-14-15-27-20)21(28-24(4,5)29-25)12-16-30-19-9-7-6-8-10-19/h6-10,17,21H,11-16H2,1-5H3/t21-,25+/m0/s1
InChIKeyMLRWUHYYQAXRHQ-SQJMNOBHSA-N
XLogP6.08
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

2-[(1R,2R,6S,10E,14S)-2,4,4,11,15-pentamethyl-9-phenylsulfanyl-3,5,18-trioxatricyclo[12.3.1.02,6]octadeca-10,15-dien-8-yl]propan-2-ol
CID 10983762
(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
9'-Methyl-9'-phenylsulfanylspiro[1,3-dioxolane-2,4'-8-oxatricyclo[5.3.3.01,6]trideca-2,11-diene]
CID 134832528
(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
(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
(4S,5S)-7-(benzenesulfonylmethyl)-4-[(Z)-3-bromo-2-methylprop-1-enyl]-2,2,6,6,8-pentamethyl-1,3-dioxaspiro[4.5]dec-7-ene
CID 11733766
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C2=COCCO2)C(C)(C)[C@]2(CC1)OC(C)(C)O[C@H]2CCSc1ccccc1.
What is the InChIKey of (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?
The InChIKey is MLRWUHYYQAXRHQ-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H34O4S/c1-18-11-13-25(23(2,3)22(18)20-17-26-14-15-27-20)21(28-24(4,5)29-25)12-16-30-19-9-7-6-8-10-19/h6-10,17,21H,11-16H2,1-5H3/t21-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.61 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10906135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).