(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C22H33F3O5 — CID 70404317

IUPAC(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C22H33F3O5/c1-14-19-16(7-8-17(26)15-5-3-2-4-6-15)18(27)9-10-20(19,30-13-21(23,24)25)22(14)28-11-12-29-22/h7-8,14-19,26-27H,2-6,9-13H2,1H3/b8-7+/t14?,16-,17-,18+,19+,20+/m1/s1
InChIKeySQTOTQXDKWUMJJ-ZOXMSCDMSA-N
MW434.50 g/mol
LogP3.58
Rot. Bonds5

About (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 70404317) has the molecular formula C22H33F3O5 and a molecular weight of 434.50 g/mol. Its IUPAC name is (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID70404317
Molecular FormulaC22H33F3O5
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESCC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(OCC(F)(F)F)C12OCCO2
InChIInChI=1S/C22H33F3O5/c1-14-19-16(7-8-17(26)15-5-3-2-4-6-15)18(27)9-10-20(19,30-13-21(23,24)25)22(14)28-11-12-29-22/h7-8,14-19,26-27H,2-6,9-13H2,1H3/b8-7+/t14?,16-,17-,18+,19+,20+/m1/s1
InChIKeySQTOTQXDKWUMJJ-ZOXMSCDMSA-N
XLogP3.58
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 70404317) is (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is CC1[C@H]2[C@H](/C=C/[C@@H](O)C3CCCCC3)[C@@H](O)CC[C@@]2(OCC(F)(F)F)C12OCCO2.
What is the InChIKey of (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is SQTOTQXDKWUMJJ-ZOXMSCDMSA-N. The full InChI is InChI=1S/C22H33F3O5/c1-14-19-16(7-8-17(26)15-5-3-2-4-6-15)18(27)9-10-20(19,30-13-21(23,24)25)22(14)28-11-12-29-22/h7-8,14-19,26-27H,2-6,9-13H2,1H3/b8-7+/t14?,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 434.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'S,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8'-methyl-6'-(2,2,2-trifluoroethoxy)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 70404317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).