(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

C22H28O4S2 — CID 89269224

IUPAC(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESC=CSC1=CC2C3C=CC(SC=C)(C4OC(C)(C)OC34)C2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H28O4S2/c1-7-27-14-11-13-12-9-10-22(28-8-2,19-16(12)23-21(5,6)26-19)15(13)18-17(14)24-20(3,4)25-18/h7-13,15-19H,1-2H2,3-6H3/t12?,13?,15?,16?,17-,18+,19?,22?/m1/s1
InChIKeyMPFJHUOITMZAAP-WHYYFLSTSA-N
MW420.60 g/mol
LogP4.85
Rot. Bonds4

About (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene

(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (PubChem CID 89269224) has the molecular formula C22H28O4S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.

Molecular Properties

Compound Name(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
PubChem CID89269224
Molecular FormulaC22H28O4S2
Molecular Weight420.60 g/mol
Exact Mass420.14
IUPAC Name(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene
SMILESC=CSC1=CC2C3C=CC(SC=C)(C4OC(C)(C)OC34)C2[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C22H28O4S2/c1-7-27-14-11-13-12-9-10-22(28-8-2,19-16(12)23-21(5,6)26-19)15(13)18-17(14)24-20(3,4)25-18/h7-13,15-19H,1-2H2,3-6H3/t12?,13?,15?,16?,17-,18+,19?,22?/m1/s1
InChIKeyMPFJHUOITMZAAP-WHYYFLSTSA-N
XLogP4.85
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The IUPAC name of (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene (CID 89269224) is (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene.
What is the SMILES notation for (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The canonical SMILES for (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is C=CSC1=CC2C3C=CC(SC=C)(C4OC(C)(C)OC34)C2[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
The InChIKey is MPFJHUOITMZAAP-WHYYFLSTSA-N. The full InChI is InChI=1S/C22H28O4S2/c1-7-27-14-11-13-12-9-10-22(28-8-2,19-16(12)23-21(5,6)26-19)15(13)18-17(14)24-20(3,4)25-18/h7-13,15-19H,1-2H2,3-6H3/t12?,13?,15?,16?,17-,18+,19?,22?/m1/s1.
What are the key properties of (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene?
(3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene has a molecular weight of 420.60 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-1,8-bis(ethenylsulfanyl)-5,5,14,14-tetramethyl-4,6,13,15-tetraoxapentacyclo[9.5.2.02,10.03,7.012,16]octadeca-8,17-diene is sourced from PubChem (CID 89269224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).