(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]

C18H24OS — CID 101258235

IUPAC(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C2)OC[C@@H](c2ccccc2)S1
InChIInChI=1S/C18H24OS/c1-16(2)14-9-10-17(16,3)18(11-14)19-12-15(20-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyLMYWQMFPCHCNMG-CYGHRXIMSA-N
MW288.46 g/mol
LogP5.03
Rot. Bonds1

About (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]

(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] (PubChem CID 101258235) has the molecular formula C18H24OS and a molecular weight of 288.46 g/mol. Its IUPAC name is (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]
PubChem CID101258235
Molecular FormulaC18H24OS
Molecular Weight288.46 g/mol
Exact Mass288.15
IUPAC Name(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C2)OC[C@@H](c2ccccc2)S1
InChIInChI=1S/C18H24OS/c1-16(2)14-9-10-17(16,3)18(11-14)19-12-15(20-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyLMYWQMFPCHCNMG-CYGHRXIMSA-N
XLogP5.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.46
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] (CID 101258235) is (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] is CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(C2)OC[C@@H](c2ccccc2)S1.
What is the InChIKey of (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]?
The InChIKey is LMYWQMFPCHCNMG-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H24OS/c1-16(2)14-9-10-17(16,3)18(11-14)19-12-15(20-18)13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane]?
(1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] has a molecular weight of 288.46 g/mol, XLogP of 5.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,4R,4'R)-1',7',7'-trimethyl-4-phenylspiro[1,3-oxathiolane-2,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 101258235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).