2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol

C25H33F3O4S — CID 171556645

IUPAC2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol
SMILESCC/C=C(/C=C\C=C(/C)O)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1
InChIInChI=1S/C15H20O3S.C10H13F3O/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)14/h3-7,12-14H,8-10H2,1-2H3;4-7,14H,3H2,1-2H3/b;7-4-,8-6+,9-5-
InChIKeyHNVRJCQEDFDYND-MMLZKQSISA-N
MW486.60 g/mol
LogP6.99
Rot. Bonds6

About 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol

2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol (PubChem CID 171556645) has the molecular formula C25H33F3O4S and a molecular weight of 486.60 g/mol. Its IUPAC name is 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol.

Molecular Properties

Compound Name2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol
PubChem CID171556645
Molecular FormulaC25H33F3O4S
Molecular Weight486.60 g/mol
Exact Mass486.21
IUPAC Name2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol
SMILESCC/C=C(/C=C\C=C(/C)O)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1
InChIInChI=1S/C15H20O3S.C10H13F3O/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)14/h3-7,12-14H,8-10H2,1-2H3;4-7,14H,3H2,1-2H3/b;7-4-,8-6+,9-5-
InChIKeyHNVRJCQEDFDYND-MMLZKQSISA-N
XLogP6.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.60
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol with MolForge

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Related Compounds

2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;ethane;[(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-yl] hypofluorite
CID 171558811
(3aR,4S,6S,7S,7aR)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11822582
Phenyl 2,3-O-isopropylidene-1-thio-alpha-D-rhamnopyranoside
CID 11220179
[(3aR,4S,6S,7S,7aS)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 11304434
(3aR,4S,6S,7S,7aR)-7-methoxy-6-methyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-thione
CID 11347488
4-Methylphenyl 2,3-o-isopropylidene-1-thio-alpha-l-rhamnpyranoside
CID 25108429
[(3aR,7S,7aS)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 135078545
(4R,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670879
(4R,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670880
(4S,7R)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670881
(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 164670882
[(4S,7S)-2,2,6-trimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 164671253

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol?
The IUPAC name of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol (CID 171556645) is 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol.
What is the SMILES notation for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol?
The canonical SMILES for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol is CC/C=C(/C=C\C=C(/C)O)C(F)(F)F.CC1(C)OC2CCOC(CSc3ccccc3)C2O1.
What is the InChIKey of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol?
The InChIKey is HNVRJCQEDFDYND-MMLZKQSISA-N. The full InChI is InChI=1S/C15H20O3S.C10H13F3O/c1-15(2)17-12-8-9-16-13(14(12)18-15)10-19-11-6-4-3-5-7-11;1-3-5-9(10(11,12)13)7-4-6-8(2)14/h3-7,12-14H,8-10H2,1-2H3;4-7,14H,3H2,1-2H3/b;7-4-,8-6+,9-5-.
What are the key properties of 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol?
2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol has a molecular weight of 486.60 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;(2E,4Z,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-2-ol is sourced from PubChem (CID 171556645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).