(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran

C28H36F2O2 — CID 71170370

IUPAC(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran
SMILESCC1=CC2=C(CC1(F)[C@]1(F)CC3=C(C=C1C)CC1CC(C)COC31)C1OCC(C)CC1C2
InChIInChI=1S/C28H36F2O2/c1-15-5-21-9-19-7-17(3)27(29,11-23(19)25(21)31-13-15)28(30)12-24-20(8-18(28)4)10-22-6-16(2)14-32-26(22)24/h7-8,15-16,21-22,25-26H,5-6,9-14H2,1-4H3/t15?,16?,21?,22?,25?,26?,27-,28?/m0/s1
InChIKeyJUSBFLKOTUZHSH-UASBZGQYSA-N
MW442.59 g/mol
LogP6.59
Rot. Bonds1

About (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran

(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran (PubChem CID 71170370) has the molecular formula C28H36F2O2 and a molecular weight of 442.59 g/mol. Its IUPAC name is (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran.

Molecular Properties

Compound Name(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran
PubChem CID71170370
Molecular FormulaC28H36F2O2
Molecular Weight442.59 g/mol
Exact Mass442.27
IUPAC Name(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran
SMILESCC1=CC2=C(CC1(F)[C@]1(F)CC3=C(C=C1C)CC1CC(C)COC31)C1OCC(C)CC1C2
InChIInChI=1S/C28H36F2O2/c1-15-5-21-9-19-7-17(3)27(29,11-23(19)25(21)31-13-15)28(30)12-24-20(8-18(28)4)10-22-6-16(2)14-32-26(22)24/h7-8,15-16,21-22,25-26H,5-6,9-14H2,1-4H3/t15?,16?,21?,22?,25?,26?,27-,28?/m0/s1
InChIKeyJUSBFLKOTUZHSH-UASBZGQYSA-N
XLogP6.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran?
The IUPAC name of (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran (CID 71170370) is (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran.
What is the SMILES notation for (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran?
The canonical SMILES for (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran is CC1=CC2=C(CC1(F)[C@]1(F)CC3=C(C=C1C)CC1CC(C)COC31)C1OCC(C)CC1C2.
What is the InChIKey of (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran?
The InChIKey is JUSBFLKOTUZHSH-UASBZGQYSA-N. The full InChI is InChI=1S/C28H36F2O2/c1-15-5-21-9-19-7-17(3)27(29,11-23(19)25(21)31-13-15)28(30)12-24-20(8-18(28)4)10-22-6-16(2)14-32-26(22)24/h7-8,15-16,21-22,25-26H,5-6,9-14H2,1-4H3/t15?,16?,21?,22?,25?,26?,27-,28?/m0/s1.
What are the key properties of (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran?
(8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran has a molecular weight of 442.59 g/mol, XLogP of 6.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-fluoro-8-(8-fluoro-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran-8-yl)-3,7-dimethyl-3,4,4a,5,9,9b-hexahydro-2H-indeno[1,2-b]pyran is sourced from PubChem (CID 71170370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).