(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane

C21H24O — CID 101105707

IUPAC(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
SMILESc1ccc(C2(c3ccccc3)O[C@H]3CCCCCC[C@@H]32)cc1
InChIInChI=1S/C21H24O/c1-2-10-16-20-19(15-9-1)21(22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20-/m0/s1
InChIKeyFHHAGNNIRKSUOE-PMACEKPBSA-N
MW292.42 g/mol
LogP5.30
Rot. Bonds2

About (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane

(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane (PubChem CID 101105707) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane.

Molecular Properties

Compound Name(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
PubChem CID101105707
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane
SMILESc1ccc(C2(c3ccccc3)O[C@H]3CCCCCC[C@@H]32)cc1
InChIInChI=1S/C21H24O/c1-2-10-16-20-19(15-9-1)21(22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20-/m0/s1
InChIKeyFHHAGNNIRKSUOE-PMACEKPBSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl (1S,6R,8S)-8-phenyl-7-oxabicyclo[4.2.0]octane-8-carboxylate
CID 102068340
(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one
CID 59885970
(2S,5S)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;(2R,5R)-5-cyclohexyl-2-methyl-5-phenyl-1,3-dioxolan-4-one;methane
CID 158370028
(R)-[(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl]-phenylmethanol
CID 129360239
phenyl-(2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxol-2-yl)methanol
CID 56690735
(3aS)-1-methyl-3,3-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]oxaborole
CID 58662964
(3aR,9aS)-3,3-diphenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[c]pyrazole
CID 7203616
(3aR,9aR)-2-phenyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 102238187
methyl 7-phenylbicyclo[4.1.0]heptane-7-carboxylate
CID 22084933
1-(2-cyclohexyl-2-phenyl-1,3-dioxan-5-yl)piperidine;hydrochloride
CID 3052092
(1S,6R,7S)-7-chloro-1-phenylbicyclo[4.1.0]heptane
CID 102110217
(3aR,7aS)-7a-phenyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 58954920

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane?
The IUPAC name of (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane (CID 101105707) is (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane.
What is the SMILES notation for (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane?
The canonical SMILES for (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane is c1ccc(C2(c3ccccc3)O[C@H]3CCCCCC[C@@H]32)cc1.
What is the InChIKey of (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane?
The InChIKey is FHHAGNNIRKSUOE-PMACEKPBSA-N. The full InChI is InChI=1S/C21H24O/c1-2-10-16-20-19(15-9-1)21(22-20,17-11-5-3-6-12-17)18-13-7-4-8-14-18/h3-8,11-14,19-20H,1-2,9-10,15-16H2/t19-,20-/m0/s1.
What are the key properties of (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane?
(1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane has a molecular weight of 292.42 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-10,10-diphenyl-9-oxabicyclo[6.2.0]decane is sourced from PubChem (CID 101105707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).